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ChemSpider 2D Image | MFCD03687897 | C18H20ClN5

MFCD03687897

  • Molecular FormulaC18H20ClN5
  • Average mass341.838 Da
  • Monoisotopic mass341.140717 Da
  • ChemSpider ID810685

More details:






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

1-(4-Chlorbenzyl)-N-cyclohexyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-(4-CHLOROBENZYL)-N-CYCLOHEXYL-1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE
1-(4-Chlorobenzyl)-N-cyclohexyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-N-cyclohexyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-[(4-chlorophenyl)methyl]-N-cyclohexyl- [ACD/Index Name]
MFCD03687897
[1-(4-Chloro-benzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-cyclohexyl-amine
{1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}cyclohexylamine
1-[(4-chlorophenyl)methyl]-N-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
4857-51-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_005903 [DBID]
ZINC00521268 [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: 545.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.8±28.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1053.88
    ACD/KOC (pH 5.5): 5036.83
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1080.80
    ACD/KOC (pH 7.4): 5165.53
    Polar Surface Area: 56 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 247.2±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) =  4.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
        Subcooled liquid VP: 1.15E-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):  0.3795
           log Kow used: 4.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  130.01 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.51E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.885E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.99  (KowWin est)
      Log Kaw used:  -10.843  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.833
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1686
       Biowin2 (Non-Linear Model)     :   0.0031
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1022  (months      )
       Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3517
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9845
     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):  1.53E-005 Pa (1.15E-007 mm Hg)
      Log Koa (Koawin est  ): 15.833
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.196 
           Octanol/air (Koa) model:  1.67E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.876 
           Mackay model           :  0.94 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 236.9661 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): 0.908 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.386E+004
          Log Koc:  4.142 
    
     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 = 3.143 (BCF = 1389)
           log Kow used: 4.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.084E+009  hours   (1.285E+008 days)
        Half-Life from Model Lake : 3.364E+010  hours   (1.402E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.38  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    76.71  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       1.54e-005       1.08         1000       
       Water     6.2             1.44e+003    1000       
       Soil      75.3            2.88e+003    1000       
       Sediment  18.5            1.3e+004     0          
         Persistence Time: 3.49e+003 hr
    
    
    
    
                        

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