ChemSpider 2D Image | N-{1-[1-(4-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}benzamide | C22H16FN7O2

N-{1-[1-(4-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}benzamide

  • Molecular FormulaC22H16FN7O2
  • Average mass429.406 Da
  • Monoisotopic mass429.134949 Da
  • ChemSpider ID21099441

More details:

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

Benzamide, N-[1-[1-(4-fluorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl]- [ACD/Index Name]
N-{1-[1-(4-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}benzamide [ACD/IUPAC Name]
N-{1-[1-(4-Fluorophényl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-méthyl-1H-pyrazol-5-yl}benzamide [French] [ACD/IUPAC Name]
N-{1-[1-(4-Fluorphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}benzamid [German] [ACD/IUPAC Name]
1020488-05-4 [RN]
N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)benzamide

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: 1.745
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.63
ACD/KOC (pH 5.5): 171.58
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 23.32
Polar Surface Area: 106 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 285.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-019  (Modified Grain method)
    Subcooled liquid VP: 2.95E-015 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):  32.49
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3362
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6820  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1525
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4416
 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):  3.93E-013 Pa (2.95E-015 mm Hg)
  Log Koa (Koawin est  ): 17.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+006 
       Octanol/air (Koa) model:  1.67E+005 
   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 = 224.4282 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  3.573E+004
      Log Koc:  4.553 

 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 = 0.915 (BCF = 8.219)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+014  hours   (1.118E+013 days)
    Half-Life from Model Lake : 2.928E+015  hours   (1.22E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00984         1.05         1000       
   Water     22.6            4.32e+003    1000       
   Soil      77.3            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 2.57e+003 hr

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