ChemSpider 2D Image | N-(4-Isopropylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C20H19N5

N-(4-Isopropylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC20H19N5
  • Average mass329.398 Da
  • Monoisotopic mass329.164032 Da
  • ChemSpider ID756653

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-[4-(1-methylethyl)phenyl]-1-phenyl- [ACD/Index Name]
N-(4-Isopropylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Isopropylphényl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(4-Isopropyl-phenyl)-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
1-phenyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
1-phenyl-N-[4-(propan-2-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
393820-25-2 [RN]
AC1LHOCG
AGN-PC-0JX9RO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00426458 [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: 468.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1341.88
    ACD/KOC (pH 5.5): 6012.36
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1356.69
    ACD/KOC (pH 7.4): 6078.69
    Polar Surface Area: 56 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 268.3±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-010  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.7831
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -13.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5397
   Biowin2 (Non-Linear Model)     :   0.2315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3441
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5138
 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):  6.84E-006 Pa (5.13E-008 mm Hg)
  Log Koa (Koawin est  ): 18.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  1.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.0218 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.595E+004
      Log Koc:  4.414 

 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 = 2.926 (BCF = 843.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+012  hours   (1.646E+011 days)
    Half-Life from Model Lake : 4.309E+013  hours   (1.796E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       4.37e-008       0.672        1000       
   Water     9.36            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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