ChemSpider 2D Image | N-(3-methylphenyl)-1-phenyl-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine | C22H22N6

N-(3-methylphenyl)-1-phenyl-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC22H22N6
  • Average mass370.450 Da
  • Monoisotopic mass370.190582 Da
  • ChemSpider ID21081028

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(3-methylphenyl)-1-phenyl-6-(1-pyrrolidinyl)- [ACD/Index Name]
N-(3-Methylphenyl)-1-phenyl-6-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-1-phenyl-6-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(3-Méthylphényl)-1-phényl-6-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-(3-methylphenyl)-1-phenyl-6-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-(3-methylphenyl)-1-phenyl-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
(1-Phenyl-6-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-m-tolyl-amine
1-phenyl-6-(pyrrolidin-1-yl)-N-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
946265-65-2 [RN]
N-(3-methylphenyl)-1-phenyl-6-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.6±31.5 °C
    Index of Refraction: 1.713
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 383.87
    ACD/KOC (pH 5.5): 2350.91
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 450.86
    ACD/KOC (pH 7.4): 2761.16
    Polar Surface Area: 59 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 283.6±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.56E-009 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):  0.06251
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -12.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3149
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9379  (months      )
   Biowin4 (Primary Survey Model) :   2.8532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4300
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1045
 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):  3.41E-007 Pa (2.56E-009 mm Hg)
  Log Koa (Koawin est  ): 18.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79 
       Octanol/air (Koa) model:  4.5E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.6203 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.529 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.838E+004
      Log Koc:  4.993 

 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 = 3.693 (BCF = 4927)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+011  hours   (7.019E+009 days)
    Half-Life from Model Lake : 1.838E+012  hours   (7.657E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       1.04e-005       0.618        1000       
   Water     3.29            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

    Click to predict properties on the Chemicalize site


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