InChI=1/C8H6N2OS2/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	158650
Empirical Formula:	C₈H₆N₂OS₂
Molecular Weight:	210.276
Nominal Mass:	210 Da
Average Mass:	210.276 Da
Monoisotopic Mass:	209.992153 Da

Systematic Name:

4-methyl-5-pyrazin-2-yl-dithiol-3-one

SMILES:

O=C\2SS/C(c1nccnc1)=C/2C

InChI:

InChI=1/C8H6N2OS2/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3

InChIKey:

SMSBUQWGANVQGZ-UHFFFAOYAH

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Names and Synonyms

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

64224-71-1 [RN]

Predicted Properties

LogP:	ACD/LogP: 1.27 XLogP: 0.50	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.27	ACD/LogD (pH 7.4):	1.27
ACD/BCF (pH 5.5):	5.45	ACD/BCF (pH 7.4):	5.45
ACD/KOC (pH 5.5):	117.07	ACD/KOC (pH 7.4):	117.07
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	93.45 Å²
Index of Refraction:	1.692	Molar Refractivity:	55.22 cm³
Molar Volume:	144 cm³	Polarizability:	21.89 10^-24cm³
Surface Tension:	69.2 dyne/cm	Density:	1.459 g/cm³
Flash Point:	200 °C	Enthalpy of Vaporization:	65.89 kJ/mol
Boiling Point:	407.1 °C at 760 mmHg	Vapour Pressure:	7.77E-07 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  4414
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -7.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1117
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 8.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  3.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.0028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.8522 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.187 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.35
      Log Koc:  1.802 

 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 = 0.150 (BCF = 1.414)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.949E+005  hours   (1.645E+004 days)
    Half-Life from Model Lake : 4.308E+006  hours   (1.795E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0177          0.656        1000       
   Water     42.1            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 865 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 3, 0, 0, 4, 0, 0, 0, 0, 3, 0, 0, 0, 6, 0, 1, 1, 2, 0, 4, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.60
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.44
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.42
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Metalloenzymes	ADA, adenosine deaminase	1stw	0.18
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.10
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	EGFr, epidermal growth factor receptor	1m17	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00