ChemSpider 2D Image | N-(4-Methoxyphenyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C20H19N5O

N-(4-Methoxyphenyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC20H19N5O
  • Average mass345.398 Da
  • Monoisotopic mass345.158966 Da
  • ChemSpider ID810872

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]- [ACD/Index Name]
N-(4-Methoxyphenyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-1-(4-méthylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(4-Methoxy-phenyl)-[1-(4-methyl-benzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine
(4-methoxyphenyl){1-[(4-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}amine
612524-08-0 [RN]
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

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

BAS 08139463 [DBID]
MLS000534943 [DBID]
SMR000142379 [DBID]
ZINC00521615 [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: 567.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 101.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 556.83
    ACD/KOC (pH 5.5): 3200.48
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 564.79
    ACD/KOC (pH 7.4): 3246.24
    Polar Surface Area: 65 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 274.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-008 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):  1.218
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.478E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -12.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5359
   Biowin2 (Non-Linear Model)     :   0.2734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1679  (months      )
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2095
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6767
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 17.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  3.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.8722 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.997 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 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 = 2.667 (BCF = 464.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+011  hours   (1.059E+010 days)
    Half-Life from Model Lake : 2.773E+012  hours   (1.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       9.57e-007       0.767        1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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