ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C22H23N5O2

N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID1506926

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-(3-méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
[2-(3,4-Dimethoxy-phenyl)-ethyl]-(1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
393784-65-1 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

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

ChemDiv1_014180 [DBID]
ZINC02369493 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.0±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 112.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 420.24
    ACD/KOC (pH 5.5): 2610.48
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 429.70
    ACD/KOC (pH 7.4): 2669.26
    Polar Surface Area: 74 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 312.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.429
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -17.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9376  (months      )
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1038
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5713
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 21.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  2.52E+008 
   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 = 268.6921 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.661 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    :  6.732E+004
      Log Koc:  4.828 

 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 = 2.362 (BCF = 230.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.068E+015  hours   (2.112E+014 days)
    Half-Life from Model Lake : 5.528E+016  hours   (2.303E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       6.85e-010       0.955        1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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