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Search term: MF = 'C_{19}H_{18}FN_{3}O_{2}'
ChemSpider 2D Image | 3-cyclopropyl-1-(4-fluorophenyl)-6-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid | C19H18FN3O2

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

  • Molecular FormulaC19H18FN3O2
  • Average mass339.363 Da
  • Monoisotopic mass339.138306 Da
  • ChemSpider ID21266943

More details:

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

1018164-62-9 [RN]
1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 3-cyclopropyl-1-(4-fluorophenyl)-6-(1-methylethyl)- [ACD/Index Name]
3-cyclopropyl-1-(4-fluorophenyl)-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
3-Cyclopropyl-1-(4-fluorophenyl)-6-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid [ACD/IUPAC Name]
3-cyclopropyl-1-(4-fluorophenyl)-6-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
3-Cyclopropyl-1-(4-fluorphenyl)-6-isopropyl-1H-pyrazolo[3,4-b]pyridin-4-carbonsäure [German] [ACD/IUPAC Name]
Acide 3-cyclopropyl-1-(4-fluorophényl)-6-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylique [French] [ACD/IUPAC Name]
3-cyclopropyl-1-(4-fluorophenyl)-6-(methylethyl)pyrazolo[5,4-b]pyridine-4-carb oxylic acid
3-cyclopropyl-1-(4-fluorophenyl)-6-(methylethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
3-Cyclopropyl-1-(4-fluorophenyl)-6-isopropyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 433.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 215.8±28.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 91.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 5.50
    ACD/KOC (pH 5.5): 21.71
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 6.11
    Polar Surface Area: 68 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 240.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.5141
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48437 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 :   6.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -14.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0622
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9804  (months      )
   Biowin4 (Primary Survey Model) :   3.2423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1587
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0626
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 19.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  6.32E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3204 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.83E+004
      Log Koc:  4.262 

 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: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+013  hours   (6.688E+011 days)
    Half-Life from Model Lake : 1.751E+014  hours   (7.296E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       9.18e-009       6.88         1000       
   Water     6.7             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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