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ChemSpider 2D Image | 1-(4-chlorophenyl)-N-cyclohexyl-N-methylpyrazolo[3,4-d]pyrimidin-4-amine | C18H20ClN5

1-(4-chlorophenyl)-N-cyclohexyl-N-methylpyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC18H20ClN5
  • Average mass341.838 Da
  • Monoisotopic mass341.140717 Da
  • ChemSpider ID756634

More details:






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

1-(4-Chlorophenyl)-N-cyclohexyl-N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-cyclohexyl-N-méthyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1-(4-chlorophenyl)-N-cyclohexyl-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
1-(4-Chlorphenyl)-N-cyclohexyl-N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(4-chlorophenyl)-N-cyclohexyl-N-methyl- [ACD/Index Name]
[1-(4-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-cyclohexyl-methyl-amine
393844-88-7 [RN]

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

ChemDiv3_012688 [DBID]
ZINC00426413 [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: 454.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.5±28.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 519.37
    ACD/KOC (pH 5.5): 3038.04
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 530.92
    ACD/KOC (pH 7.4): 3105.59
    Polar Surface Area: 47 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 252.4±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) =  5.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
        Subcooled liquid VP: 1.39E-007 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):  0.3398
           log Kow used: 5.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  213.67 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.52E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.661E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.05  (KowWin est)
      Log Kaw used:  -12.207  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.257
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1971
       Biowin2 (Non-Linear Model)     :   0.0023
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9823  (months      )
       Biowin4 (Primary Survey Model) :   2.9012  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2227
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8538
     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):  1.85E-005 Pa (1.39E-007 mm Hg)
      Log Koa (Koawin est  ): 17.257
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.162 
           Octanol/air (Koa) model:  4.44E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.854 
           Mackay model           :  0.928 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 236.6148 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.542 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9729
          Log Koc:  3.988 
    
     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 = 3.186 (BCF = 1535)
           log Kow used: 5.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.122E+010  hours   (2.967E+009 days)
        Half-Life from Model Lake : 7.769E+011  hours   (3.237E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              79.23  percent
        Total biodegradation:        0.69  percent
        Total sludge adsorption:    78.54  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       5.48e-007       1.08         1000       
       Water     5.96            1.44e+003    1000       
       Soil      73.8            2.88e+003    1000       
       Sediment  20.3            1.3e+004     0          
         Persistence Time: 3.56e+003 hr
    
    
    
    
                        

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