ChemSpider 2D Image | 5-(3-Chlorobenzyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C18H12ClFN4O

5-(3-Chlorobenzyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC18H12ClFN4O
  • Average mass354.766 Da
  • Monoisotopic mass354.068359 Da
  • ChemSpider ID5837160

More details:

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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 5-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,5-dihydro- [ACD/Index Name]
5-(3-Chlorbenzyl)-1-(4-fluorphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
5-(3-Chlorobenzyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
5-(3-Chlorobenzyl)-1-(4-fluorophényl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
5-(3-chlorobenzyl)-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
5-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
5-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
852451-03-7 [RN]
C801-0443

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

NCGC00113785-01 [DBID]
ZINC05139360 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 203.69
    ACD/KOC (pH 5.5): 1564.50
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.69
    ACD/KOC (pH 7.4): 1564.50
    Polar Surface Area: 50 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 248.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  10.56
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1624
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9608
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 17.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5823 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.48E+004
      Log Koc:  4.651 

 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 = 1.770 (BCF = 58.89)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.934E+012  hours   (3.306E+011 days)
    Half-Life from Model Lake : 8.655E+013  hours   (3.606E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.92e-008       5.28         1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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