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

1-Benzyl-N-(4-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC20H19N5O
  • Average mass345.398 Da
  • Monoisotopic mass345.158966 Da
  • ChemSpider ID620600

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

1-Benzyl-N-(4-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-Benzyl-N-(4-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Benzyl-N-(4-éthoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(4-ethoxyphenyl)-1-(phenylmethyl)- [ACD/Index Name]
(1-Benzyl-1,7-dihydro-pyrazolo[3,4-d]pyrimidin-4-ylidene)-(4-ethoxy-phenyl)-amine
(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-(4-ethoxy-phenyl)-amine
1-benzyl-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
361986-75-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-ethoxyphenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0007353 [DBID]
MLS000595337 [DBID]
SMR000149860 [DBID]
ZINC00103365 [DBID]
ZINC01822878 [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: 566.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.1±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 523.88
    ACD/KOC (pH 5.5): 3058.06
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 534.83
    ACD/KOC (pH 7.4): 3121.95
    Polar Surface Area: 65 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 275.7±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) =  4.32

 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):  1.36
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.488E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -12.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6094
   Biowin2 (Non-Linear Model)     :   0.5608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1934
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1562
 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  ): 16.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  2.44E+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 = 338.7234 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.736 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    :  1.246E+004
      Log Koc:  4.096 

 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 = 2.624 (BCF = 420.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+011  hours   (8.804E+009 days)
    Half-Life from Model Lake : 2.305E+012  hours   (9.604E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.8e-006        0.758        1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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