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Inherent Properties, Identifiers and References
ChemSpider ID: 10192
Empirical Formula: C8H7N3O2
Molecular Weight: 177.1601
Nominal Mass: 177 Da
Average Mass: 177.1601 Da
Monoisotopic Mass: 177.053826 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 5-amino-2,3-dihydrophthalazine-1,4-dione
SMILES: O=C2c1c(cccc1N)C(=O)NN2
InChI: InChI=1/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,​10,12)(H,11,13)
InChIKey: HWYHZTIRURJOHG-UHFFFAOYAB
(Details...) Wikipedia Article(s)
Luminol (C8H7O3N3) is a versatile chemical that exhibits chemiluminescence, with a striking blue glow, when mixed with an appropriate oxidizing agent. It is a white to slightly yellow crystalline solid that is soluble in water and most polar organic solvents. Luminol is used by forensic investigators to detect trace amounts of blood left at crime scenes as it reacts with iron found in haemoglobin. It is also used by biologists in cellular assays for the detection of copper, iron, and cyanides. Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: 104-105
    • Melting Point: 318-320
    • Melting Point: 319 C
  • miscellaneous
    • Appearance: yellow crystals or beige powder
    • Stability: Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, strong bases, strong reducing agents.Emits light on reaction with oxidizers.
    • Safety: WARNING: Irritates lungs, eyes, skin
    • Safety: WARNING: Irritates skin and eyes, harmful if swallowed
    • Safety: IRRITANT
    • Safety: Safety glasses, adequate ventilation.
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,4-phtha​lazinedio​l, 5-amin​o-

1,4-Phtha​lazinedio​ne, 5-ami​no-2,3-di​hydro-

521-31-3 ​(FREE ACI​D) [RN]

5-amino-1​,2,3,4-te​trahydrop​hthalazin​e-1,4-dio​ne

5-aminoph​thalazine​-1,4-diol

Luminol [Wiki]

o-Aminoph​thaloyl H​ydrazide

o-Aminoph​thalylhyd​razide

20666-12-0 [RN]

208-309-4 [EINECS/ELINCS]

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: -0.71
XLogP: 0.20
ALOGPS: -0.41 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.71 ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 9.8 ACD/KOC (pH 7.4): 9.8
#H bond acceptors: 5 #H bond donors: 4
#Freely Rotating Bonds: 1 Polar Surface Area: 43.86 Å2
Index of Refraction: 1.648 Molar Refractivity: 45 cm3
Molar Volume: 123.6 cm3 Polarizability: 17.84 10-24cm3
Surface Tension: 62.2 dyne/cm Density: 1.433 g/cm3
Flash Point: 329.9 °C Enthalpy of Vaporization: 95.51 kJ/mol
Boiling Point: 621.9 °C at 760 mmHg Vapour Pressure: 4.64E-16 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6927
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.557E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4295
   Biowin2 (Non-Linear Model)     :   0.1956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3209
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3618 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.161E+010  hours   (2.15E+009 days)
    Half-Life from Model Lake :  5.63E+011  hours   (2.346E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54e-006       4.9          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 4, 0, 0, 0, 4, 0, 0, 0, 0, 0, 3, 0, 0, 10, 2, 0, 1, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesALR2, aldose reductase1ah31.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.99
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.97
KinasesEGFr, epidermal growth factor receptor1m170.97
KinasesCDK2, cyclindependent kinase 21ckp0.90
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.84
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.81
KinasesSRC, tyrosine kinase SRC2src0.81
KinasesHSP90, human heat shock protein 901uy60.73
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.70
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.41
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.09
KinasesTK, thymidine kinase1kim0.04
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.03
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.03
Other EnzymesNA, neuraminidase1a4g0.02
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.02
Serine ProteasesFXa, factor Xa1f0r0.02
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Other EnzymesHIVPR, HIV protease1hpx0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Serine ProteasesThrombin1ba80.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
(Details...) Feedback
DateSeverityStatusFeedback
5/29/2008 6:14:49 PMHighFixedAdd Text from the Wikipedia article here: http://en.wikipedia.org/wiki/Luminol
Verdict: Fixed