ChemSpider 2D Image | N-Benzyl-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide | C20H17N5O2

N-Benzyl-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide

  • Molecular FormulaC20H17N5O2
  • Average mass359.381 Da
  • Monoisotopic mass359.138214 Da
  • ChemSpider ID567397

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

5H-Pyrazolo[3,4-d]pyrimidine-5-acetamide, 1,4-dihydro-4-oxo-1-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide [ACD/IUPAC Name]
N-Benzyl-2-(4-oxo-1-phényl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acétamide [French] [ACD/IUPAC Name]
5H-Pyrazolo[3,4-d]pyrimidine-5-acetamide, 1,4-dihydro-4-oxo-1-phenyl-N-(phenylmethyl)- (9CI)
5H-Pyrazolo[3,4-d]pyrimidine-5-acetamide,1,4-dihydro-4-oxo-1-phenyl-N-(phenylmethyl)-(9CI)
5H-PYRAZOLO[3,4-D]PYRIMIDINE-5-ACETAMIDE,1,4-DIHYDRO-4-OXO-1-PHENYL-N-BENZYL-
604754-46-3 [RN]
MFCD03825780
N-Benzyl-2-(4-oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06481320 [DBID]
ChemDiv2_007582 [DBID]
MLS000034417 [DBID]
SMR000013761 [DBID]
ZINC00801462 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.45
    ACD/KOC (pH 5.5): 186.71
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.45
    ACD/KOC (pH 7.4): 186.71
    Polar Surface Area: 80 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 270.7±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-014  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  1054
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5477.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.137E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -16.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2529
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0072
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8549
 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):  5.16E-009 Pa (3.87E-011 mm Hg)
  Log Koa (Koawin est  ): 16.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  581 
       Octanol/air (Koa) model:  2.39E+004 
   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 =  60.0336 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   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    :  2.014E+004
      Log Koc:  4.304 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.529E+014  hours   (2.72E+013 days)
    Half-Life from Model Lake : 7.123E+015  hours   (2.968E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.44e-007       4.28         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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