ChemSpider 2D Image | 1-(4-Fluorophenyl)-5-(4-methylbenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C19H15FN4O

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

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID5837152

More details:






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

1-(4-Fluorophenyl)-5-(4-methylbenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
1-(4-Fluorophényl)-5-(4-méthylbenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-5-(4-methylbenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1-(4-fluorophenyl)-1,5-dihydro-5-[(4-methylphenyl)methyl]- [ACD/Index Name]
1-(4-fluorophenyl)-5-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
1-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
1-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
852450-96-5 [RN]

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

ZINC05139319 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.83
    ACD/KOC (pH 5.5): 870.72
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.83
    ACD/KOC (pH 7.4): 870.72
    Polar Surface Area: 50 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 254.7±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) =  3.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
        Subcooled liquid VP: 2.71E-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):  16.97
           log Kow used: 3.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  58.15 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.08E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.103E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.11  (KowWin est)
      Log Kaw used:  -14.070  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.180
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0432
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9243  (months      )
       Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0664
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9303
     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):  3.61E-006 Pa (2.71E-008 mm Hg)
      Log Koa (Koawin est  ): 17.180
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.83 
           Octanol/air (Koa) model:  3.72E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.968 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.5115 E-12 cm3/molecule-sec
          Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.492 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.976 (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 = 1.695 (BCF = 49.56)
           log Kow used: 3.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.147E+012  hours   (2.145E+011 days)
        Half-Life from Model Lake : 5.615E+013  hours   (2.34E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.74  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.61  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       4.87e-008       4.98         1000       
       Water     10.2            1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  0.334           1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

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