ChemSpider 2D Image | N-{1-[1-(4-Fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl}cyclopropanecarboxamide | C19H16FN7O

N-{1-[1-(4-Fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl}cyclopropanecarboxamide

  • Molecular FormulaC19H16FN7O
  • Average mass377.375 Da
  • Monoisotopic mass377.140045 Da
  • ChemSpider ID18419396

More details:

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

Cyclopropanecarboxamide, N-[1-[1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl]- [ACD/Index Name]
N-{1-[1-(4-Fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl}cyclopropanecarboxamide [ACD/IUPAC Name]
N-{1-[1-(4-Fluorophényl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-méthyl-1H-pyrazol-5-yl}cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-{1-[1-(4-Fluorphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl}cyclopropancarboxamid [German] [ACD/IUPAC Name]
1007027-13-5 [RN]
N-(1-(1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-1H-pyrazol-5-yl)cyclopropanecarboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±30.1 °C
Index of Refraction: 1.783
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.07
ACD/KOC (pH 5.5): 287.14
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.07
ACD/KOC (pH 7.4): 287.15
Polar Surface Area: 91 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 240.2±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-013  (Modified Grain method)
    Subcooled liquid VP: 9.11E-011 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):  255.6
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2457.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -22.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0227
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8292  (months      )
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9722
 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):  1.21E-008 Pa (9.11E-011 mm Hg)
  Log Koa (Koawin est  ): 23.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  7.96E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.8999 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.293 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2345
      Log Koc:  3.370 

 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 = 0.398 (BCF = 2.501)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.603E+020  hours   (2.335E+019 days)
    Half-Life from Model Lake : 6.112E+021  hours   (2.547E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.27e-013       0.976        1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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