ChemSpider 2D Image | N~2~-(Cyclohexylcarbonyl)-N-(4-methylcyclohexyl)leucinamide | C20H36N2O2


  • Molecular FormulaC20H36N2O2
  • Average mass336.512 Da
  • Monoisotopic mass336.277679 Da
  • ChemSpider ID2746875

More details:

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

Cyclohexanecarboxamide, N-[3-methyl-1-[[(4-methylcyclohexyl)amino]carbonyl]butyl]- [ACD/Index Name]
N2-(Cyclohexylcarbonyl)-N-(4-methylcyclohexyl)leucinamid [German] [ACD/IUPAC Name]
N2-(Cyclohexylcarbonyl)-N-(4-methylcyclohexyl)leucinamide [ACD/IUPAC Name]
N2-(Cyclohexylcarbonyl)-N-(4-méthylcyclohexyl)leucinamide [French] [ACD/IUPAC Name]
1030623-46-1 [RN]

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

ChemDiv3_007940 [DBID]
EU-0089186 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 552.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 174.8±21.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 98.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1254.91
    ACD/KOC (pH 5.5): 5748.92
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1254.91
    ACD/KOC (pH 7.4): 5748.92
    Polar Surface Area: 58 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 38.8±5.0 dyne/cm
    Molar Volume: 332.0±5.0 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) =  5.25
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.74E-011  (Modified Grain method)
        Subcooled liquid VP: 8.6E-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):  0.2456
           log Kow used: 5.25 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  276.34 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.53E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.215E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.25  (KowWin est)
      Log Kaw used:  -6.841  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.091
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0076
       Biowin2 (Non-Linear Model)     :   0.9737
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7731  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1284
       Biowin6 (MITI Non-Linear Model):   0.0326
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8059
     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):  1.15E-006 Pa (8.6E-009 mm Hg)
      Log Koa (Koawin est  ): 12.091
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.62 
           Octanol/air (Koa) model:  0.303 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.96 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  61.7280 E-12 cm3/molecule-sec
          Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.079 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.394E+004
          Log Koc:  4.144 
     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 = 3.342 (BCF = 2198)
           log Kow used: 5.25 (estimated)
     Volatilization from Water:
        Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.043E+005  hours   (1.268E+004 days)
        Half-Life from Model Lake : 3.319E+006  hours   (1.383E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              84.19  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.47  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       0.0901          4.16         1000       
       Water     8.87            900          1000       
       Soil      56.6            1.8e+003     1000       
       Sediment  34.5            8.1e+003     0          
         Persistence Time: 1.75e+003 hr

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