ChemSpider 2D Image | N,N'-Dicyclohexyl-N,N'-dimethyl-1,4-cyclohexanedicarboxamide | C22H38N2O2

N,N'-Dicyclohexyl-N,N'-dimethyl-1,4-cyclohexanedicarboxamide

  • Molecular FormulaC22H38N2O2
  • Average mass362.549 Da
  • Monoisotopic mass362.293335 Da
  • ChemSpider ID3965544

More details:

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

1,4-Cyclohexanedicarboxamide, N1,N4-dicyclohexyl-N1,N4-dimethyl- [ACD/Index Name]
N,N'-Dicyclohexyl-N,N'-dimethyl-1,4-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
N,N'-Dicyclohexyl-N,N'-dimethyl-1,4-cyclohexanedicarboxamide [ACD/IUPAC Name]
N,N'-Dicyclohexyl-N,N'-diméthyl-1,4-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
1-N,4-N-dicyclohexyl-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
817567-02-5 [RN]
Cyclohexane-1,4-dicarboxylic acid bis-(cyclohexyl-methyl-amide)
N,N'-dicyclohexyl-N,N'-dimethylcyclohexane-1,4-dicarboxamide
N1,N4-dicyclohexyl-N1,N4-dimethyl-1,4-cyclohexanedicarboxamide
XMZJGMYNADZBJS-UHFFFAOYSA-N

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 527.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 216.5±16.9 °C
    Index of Refraction: 1.529
    Molar Refractivity: 105.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 514.47
    ACD/KOC (pH 5.5): 3036.65
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 514.47
    ACD/KOC (pH 7.4): 3036.66
    Polar Surface Area: 41 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 43.1±5.0 dyne/cm
    Molar Volume: 342.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.3187
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9952
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2136
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9812
 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):  1.09E-005 Pa (8.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6370 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6239
      Log Koc:  3.795 

 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 = 3.098 (BCF = 1254)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+006  hours   (1.235E+005 days)
    Half-Life from Model Lake : 3.234E+007  hours   (1.348E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0245          2.8          1000       
   Water     9.47            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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