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Inherent Properties, Identifiers and References
ChemSpider ID: 158005
Empirical Formula: C5H4N4O
Molecular Weight: 136.1115
Nominal Mass: 136 Da
Average Mass: 136.1115 Da
Monoisotopic Mass: 136.038511 Da
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Systematic Name: 3-hydroxytriazolo[5,4-b]pyridine
SMILES: n1cccc2nnn(O)c12
InChI: InChI=1/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H
InChIKey: FPIRBHDGWMWJEP-UHFFFAOYAJ
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Names and Synonyms

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1-hydroxy​-7-azaben​zotriazole

39968-33-7 [RN]

3H-[1,2,3​]Triazolo​[4,5-b]py​ridin-3-ol

1-Hydroxy​-7-azaben​zotriazol​e solution

3H-[1,2,3​]-Triazol​o[4,5-b]p​yridin-3-​ol

HOAt

Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: -0.68
XLogP: -0.10
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 5 #H bond donors: 1
#Freely Rotating Bonds: 1 Polar Surface Area: 52.83 Å2
Index of Refraction: 1.836 Molar Refractivity: 34.45 cm3
Molar Volume: 78 cm3 Polarizability: 13.65 10-24cm3
Surface Tension: 84.8 dyne/cm Density: 1.74 g/cm3
Flash Point: 181.7 °C Enthalpy of Vaporization: 64.9 kJ/mol
Boiling Point: 376.8 °C at 760 mmHg Vapour Pressure: 3.25E-06 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  2.582e+004
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4855e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3319
   Biowin6 (MITI Non-Linear Model):   0.2605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1400 E-12 cm3/molecule-sec
      Half-Life =     9.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.042E+005  hours   (2.517E+004 days)
    Half-Life from Model Lake : 6.591E+006  hours   (2.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0266          225          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr