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

    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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