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ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-(2-ethylhexyl)succinamide | C20H36N2O2

N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-(2-ethylhexyl)succinamide

  • Molecular FormulaC20H36N2O2
  • Average mass336.512 Da
  • Monoisotopic mass336.277679 Da
  • ChemSpider ID4220164

More details:

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

Butanediamide, N1-[2-(1-cyclohexen-1-yl)ethyl]-N4-(2-ethylhexyl)- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-(2-ethylhexyl)succinamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-(2-ethylhexyl)succinamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-N'-(2-éthylhexyl)succinamide [French] [ACD/IUPAC Name]
N-[2-(Cyclohex-1-en-1-yl)ethyl]-N'-(2-ethylhexyl)succinamide
732252-13-0 [RN]
N-(2-Cyclohex-1-enyl-ethyl)-N'-(2-ethyl-hexyl)-succinamide
N-[2-(cyclohex-1-en-1-yl)ethyl]-N'-(2-ethylhexyl)butanediamide
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-ethylhexyl)butanediamide
N`-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-N-(2-ETHYLHEXYL)BUTANEDIAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 555.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 172.6±28.3 °C
    Index of Refraction: 1.487
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 862.77
    ACD/KOC (pH 5.5): 4396.58
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 862.77
    ACD/KOC (pH 7.4): 4396.58
    Polar Surface Area: 58 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 345.6±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-011  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  0.5978
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1161
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6454  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.3456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2621
 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):  6.72E-007 Pa (5.04E-009 mm Hg)
  Log Koa (Koawin est  ): 12.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  0.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1252 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.868E+004
      Log Koc:  4.948 

 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 = 1.994 (BCF = 98.54)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+006  hours   (1.076E+005 days)
    Half-Life from Model Lake : 2.817E+007  hours   (1.174E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0169          0.485        1000       
   Water     13.2            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  19.4            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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