ChemSpider 2D Image | N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]dodecanediamide | C28H48N2O2


  • Molecular FormulaC28H48N2O2
  • Average mass444.693 Da
  • Monoisotopic mass444.371582 Da
  • ChemSpider ID4409194

More details:

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

Dodecanediamide, N1,N12-bis[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]dodecandiamid [German] [ACD/IUPAC Name]
N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]dodecanediamide [ACD/IUPAC Name]
N,N'-Bis[2-(1-cyclohexén-1-yl)éthyl]dodécanediamide [French] [ACD/IUPAC Name]
519168-32-2 [RN]
Dodecanedioic acid bis-[(2-cyclohex-1-enyl-ethyl)-amide]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 654.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 165.1±29.7 °C
    Index of Refraction: 1.505
    Molar Refractivity: 134.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 6.34
    ACD/BCF (pH 5.5): 38606.71
    ACD/KOC (pH 5.5): 66790.71
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38606.79
    ACD/KOC (pH 7.4): 66790.86
    Polar Surface Area: 58 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 452.0±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) =  8.53
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  637.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  276.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
        Subcooled liquid VP: 7.5E-012 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):  8.389e-005
           log Kow used: 8.53 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.011484 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.84E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.649E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.53  (KowWin est)
      Log Kaw used:  -7.124  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.654
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9561
       Biowin2 (Non-Linear Model)     :   0.8886
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1080  (months      )
       Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5044
       Biowin6 (MITI Non-Linear Model):   0.3593
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0430
     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):  1E-009 Pa (7.5E-012 mm Hg)
      Log Koa (Koawin est  ): 15.654
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3E+003 
           Octanol/air (Koa) model:  1.11E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 225.9277 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.568 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     19.189 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.319E+007
          Log Koc:  7.120 
     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 = 1.217 (BCF = 16.47)
           log Kow used: 8.53 (estimated)
     Volatilization from Water:
        Henry LC:  1.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.71E+005  hours   (2.796E+004 days)
        Half-Life from Model Lake :  7.32E+006  hours   (3.05E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.00253         0.25         1000       
       Water     1.4             1.44e+003    1000       
       Soil      29.8            2.88e+003    1000       
       Sediment  68.8            1.3e+004     0          
         Persistence Time: 4.69e+003 hr

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