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ChemSpider 2D Image | s-Triazolo[4,3-a]pyridin-3-ol | C6H5N3O

s-Triazolo[4,3-a]pyridin-3-ol

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID73475

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,2,4]Triazolo[4,3-a]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
[1,2,4]Triazolo[4,3-a]pyridin-3(2H)-one [ACD/IUPAC Name]
[1,2,4]Triazolo[4,3-a]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one [ACD/Index Name]
230-191-8 [EINECS]
3-Hydroxytriazolo[4,3-a]pyridine
6969-71-7 [RN]
MFCD00022632 [MDL number]
s-Triazolo[4,3-a]pyridin-3-ol
T56 AN CNNJ BQ [WLN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC68462 [DBID]
ZINC00063776 [DBID]
ZINC02654018 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.16
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.80
Polar Surface Area: 45 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 89.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  3.609e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -7.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.2208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 7.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  9.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.000751 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2000 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.2
      Log Koc:  2.046 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.781E+005  hours   (1.575E+004 days)
    Half-Life from Model Lake : 4.125E+006  hours   (1.719E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0375          2.71         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 551 hr

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