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

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

  • Molecular FormulaC17H20N6
  • Average mass308.381 Da
  • Monoisotopic mass308.174957 Da
  • ChemSpider ID5551679

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-methyl-N-(phenylmethyl)-6-(1-pyrrolidinyl)- [ACD/Index Name]
N-Benzyl-1-methyl-6-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Benzyl-1-methyl-6-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-1-méthyl-6-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-benzyl-1-methyl-6-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-benzyl-1-methyl-6-(pyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
897758-15-5 [RN]
Benzyl-(1-methyl-6-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
N-benzyl-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine

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

ZINC04374946 [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: 537.6±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 278.9±32.3 °C
    Index of Refraction: 1.711
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 24.01
    ACD/KOC (pH 5.5): 267.15
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.42
    ACD/KOC (pH 7.4): 605.38
    Polar Surface Area: 59 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 231.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-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):  7.886
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2898
   Biowin2 (Non-Linear Model)     :   0.0241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1499  (months      )
   Biowin4 (Primary Survey Model) :   3.0113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3749
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4379
 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  ): 13.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  2.52 
   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 = 229.1515 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   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    :  2.159E+004
      Log Koc:  4.334 

 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 = 2.134 (BCF = 136.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.019E+007  hours   (3.758E+006 days)
    Half-Life from Model Lake : 9.839E+008  hours   (4.1E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000288        1.12         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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