ChemSpider 2D Image | 5-chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid | C17H13ClFN3O2

5-chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

  • Molecular FormulaC17H13ClFN3O2
  • Average mass345.755 Da
  • Monoisotopic mass345.068024 Da
  • ChemSpider ID21266342

More details:

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

1011397-20-8 [RN]
1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 5-chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methyl- [ACD/Index Name]
5-Chlor-6-cyclopropyl-1-(4-fluorphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-carbonsäure [German] [ACD/IUPAC Name]
5-Chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid [ACD/IUPAC Name]
5-chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Acide 5-chloro-6-cyclopropyl-1-(4-fluorophényl)-3-méthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylique [French] [ACD/IUPAC Name]
5-chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-ca rboxylic acid
5-chloro-6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
AB01276409-01
AGN-PC-04Y5ZW
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 428.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 213.0±28.7 °C
    Index of Refraction: 1.726
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 5.54
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.91
    Polar Surface Area: 68 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 218.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-008 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):  1.552
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1233
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7597  (months      )
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1880
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3755
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 19.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  3.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1898 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.013E+004
      Log Koc:  4.006 

 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: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.861E+013  hours   (1.609E+012 days)
    Half-Life from Model Lake : 4.212E+014  hours   (1.755E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       4.97e-009       14.1         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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