ChemSpider 2D Image | 1-methyl-N-(2-methylphenyl)-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine | C17H20N6

1-methyl-N-(2-methylphenyl)-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC17H20N6
  • Average mass308.381 Da
  • Monoisotopic mass308.174957 Da
  • ChemSpider ID12263677

More details:

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

1H-pyrazolo[3,4-d]pyrimidin-4-amine, 1-methyl-N-(2-methylphenyl)-6-(1-pyrrolidinyl)-
1-methyl-N-(2-methylphenyl)-6-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-methyl-N-(2-methylphenyl)-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
(1-Methyl-6-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-o-tolyl-amine
1-methyl-N-(2-methylphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
887453-73-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.4±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.0±32.3 °C
    Index of Refraction: 1.712
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 54.38
    ACD/KOC (pH 5.5): 557.98
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.21
    ACD/KOC (pH 7.4): 751.12
    Polar Surface Area: 59 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 230.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-007 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):  2.635
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   2.9379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2860
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9251
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  2.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.4115 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.476 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4306
      Log Koc:  3.634 

 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 = 2.563 (BCF = 365.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.616E+007  hours   (1.09E+006 days)
    Half-Life from Model Lake : 2.854E+008  hours   (1.189E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000909        0.649        1000       
   Water     8.39            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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