ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C20H17N5O2

N-(1,3-Benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC20H17N5O2
  • Average mass359.381 Da
  • Monoisotopic mass359.138214 Da
  • ChemSpider ID1093656

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-1-(3-méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
393820-71-8 [RN]
Benzo[1,3]dioxol-5-ylmethyl-(1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
CHEMBL206483
MFCD03474887
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1Hpyrazolo[3,4-d]pyrimidin-4-amine
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
More...

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

MLS000063515 [DBID]
SMR000072390 [DBID]
ZINC01129035 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 524.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±30.1 °C
    Index of Refraction: 1.725
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.83
    ACD/KOC (pH 5.5): 1417.53
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.26
    ACD/KOC (pH 7.4): 1444.69
    Polar Surface Area: 74 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 253.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  4.558
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -17.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.7450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0789  (months      )
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4437
 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):  5.95E-007 Pa (4.46E-009 mm Hg)
  Log Koa (Koawin est  ): 21.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04 
       Octanol/air (Koa) model:  4.2E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.0741 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.943 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.198E+004
      Log Koc:  4.342 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+016  hours   (8.114E+014 days)
    Half-Life from Model Lake : 2.124E+017  hours   (8.851E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       8.18e-011       0.965        1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement