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

N2-(Cyclohexylcarbonyl)-N-(4-methylcyclohexyl)leucinamide

  • 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]
N-[4-methyl-1-[(4-methylcyclohexyl)amino]-1-oxopentan-2-yl]cyclohexanecarboxamide

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

    Click to predict properties on the Chemicalize site


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