ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(3-cyclohexylpropanamide) | C20H36N2O2

N,N'-1,2-Ethanediylbis(3-cyclohexylpropanamide)

  • Molecular FormulaC20H36N2O2
  • Average mass336.512 Da
  • Monoisotopic mass336.277679 Da
  • ChemSpider ID2625942

More details:

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

Cyclohexanepropanamide, N,N'-1,2-ethanediylbis- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(3-cyclohexylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(3-cyclohexylpropanamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(3-cyclohexylpropanamide) [French] [ACD/IUPAC Name]
3-CYCLOHEXYL-N-[2-(3-CYCLOHEXYLPROPANAMIDO)ETHYL]PROPANAMIDE
3-cyclohexyl-N-[2-(3-cyclohexylpropanoylamino)ethyl]propanamide
3-Cyclohexyl-N-[2-(3-cyclohexyl-propionylamino)-ethyl]-propionamide
MFCD03403396
N,N'-ethane-1,2-diylbis(3-cyclohexylpropanamide)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 577.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 186.7±25.5 °C
Index of Refraction: 1.491
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 968.22
ACD/KOC (pH 5.5): 4774.85
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 968.22
ACD/KOC (pH 7.4): 4774.85
Polar Surface Area: 58 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 337.4±3.0 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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.6306
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      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)    :   0.4829
   Biowin6 (MITI Non-Linear Model):   0.3243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2650
 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):  4.13E-007 Pa (3.1E-009 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4550 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.851E+004
      Log Koc:  4.993 

 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 = 2.973 (BCF = 939.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.068E+006  hours   (2.528E+005 days)
    Half-Life from Model Lake :  6.62E+007  hours   (2.758E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.103           4.89         1000       
   Water     11.8            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  16.3            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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