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ChemSpider 2D Image | 1h-Pyrazolo[3,4-B]Pyridin-3-Ol | C6H5N3O

1h-Pyrazolo[3,4-B]Pyridin-3-Ol

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID372495

More details:

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

1,2-Dihydro-3H-pyrazolo[3,4-b]pyridin-3-on [German] [ACD/IUPAC Name]
1,2-Dihydro-3H-pyrazolo[3,4-b]pyridin-3-one [ACD/IUPAC Name]
1,2-Dihydro-3H-pyrazolo[3,4-b]pyridin-3-one [French] [ACD/IUPAC Name]
1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
1H,2H-PYRAZOLO[3,4-B]PYRIDIN-3-ONE
1h-Pyrazolo[3,4-B]Pyridin-3-Ol [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridin-3-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridin-3-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
2942-43-0 [RN]
3H-Pyrazolo[3,4-b]pyridin-3-one, 1,2-dihydro- [ACD/Index Name]
More...

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

NSC127448 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 225.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.2±3.0 kJ/mol
    Flash Point: 90.3±18.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 34.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.96
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.96
    Polar Surface Area: 54 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 100.3±3.0 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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  2261
       log Kow used: 0.33 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -11.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.3663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 12.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8790 E-12 cm3/molecule-sec
      Half-Life =     0.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.37
      Log Koc:  1.240 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.246E+010  hours   (9.359E+008 days)
    Half-Life from Model Lake :  2.45E+011  hours   (1.021E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       4.19e-007       19.9         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

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