ChemSpider 2D Image | N-(4-Biphenylyl)-4-methyl-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C25H23N5

N-(4-Biphenylyl)-4-methyl-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC25H23N5
  • Average mass393.484 Da
  • Monoisotopic mass393.195343 Da
  • ChemSpider ID21338155

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-[1,1'-biphenyl]-4-yl-4,7-dihydro-4-methyl-1-(3-methylphenyl)- [ACD/Index Name]
N-(4-Biphenylyl)-4-methyl-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Biphenylyl)-4-methyl-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Biphénylyl)-4-méthyl-1-(3-méthylphényl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Biphenyl-4-yl-(4-methyl-1-m-tolyl-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
N-([1,1'-biphenyl]-4-yl)-4-methyl-1-(m-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-(biphenyl-4-yl)-4-methyl-1-(3-methylphenyl)-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 121.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2132.67
    ACD/KOC (pH 5.5): 8031.46
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2495.17
    ACD/KOC (pH 7.4): 9396.63
    Polar Surface Area: 54 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 325.5±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.52E-012 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):  0.05086
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -13.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0915
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7947  (months      )
   Biowin4 (Primary Survey Model) :   2.8462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5369
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5835
 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):  8.69E-010 Pa (6.52E-012 mm Hg)
  Log Koa (Koawin est  ): 19.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  5.16E+006 
   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 = 190.9903 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  2.557E+006
      Log Koc:  6.408 

 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 = 3.646 (BCF = 4424)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+012  hours   (9.526E+010 days)
    Half-Life from Model Lake : 2.494E+013  hours   (1.039E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0004          1.34         1000       
   Water     3.52            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  39.1            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

    Click to predict properties on the Chemicalize site


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