ChemSpider 2D Image | (2E)-N-{2-[(2-Cyclohexylethyl)sulfanyl]ethyl}-2-decenamide | C20H37NOS

(2E)-N-{2-[(2-Cyclohexylethyl)sulfanyl]ethyl}-2-decenamide

  • Molecular FormulaC20H37NOS
  • Average mass339.579 Da
  • Monoisotopic mass339.259583 Da
  • ChemSpider ID4943155
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-{2-[(2-Cyclohexylethyl)sulfanyl]ethyl}-2-decenamid [German] [ACD/IUPAC Name]
(2E)-N-{2-[(2-Cyclohexylethyl)sulfanyl]ethyl}-2-decenamide [ACD/IUPAC Name]
(2E)-N-{2-[(2-Cyclohexyléthyl)sulfanyl]éthyl}-2-décénamide [French] [ACD/IUPAC Name]
2-Decenamide, N-[2-[(2-cyclohexylethyl)thio]ethyl]-, (2E)- [ACD/Index Name]
(E)-N-(2-((2-Cyclohexylethyl)thio)ethyl)dec-2-enamide
137089-36-2 [RN]
2-(2-Decenoylamino)ethyl-2-(cyclohexylethyl)sulfide
2-(E-2-decenoylamino)ethyl 2-(cyclohexylethyl) sulfide
2-Decenamide, N-(2-((2-cyclohexylethyl)thio)ethyl)-, (E)-
2-Deces
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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: 503.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.2±27.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.01
    ACD/LogD (pH 5.5): 6.93
    ACD/BCF (pH 5.5): 107833.91
    ACD/KOC (pH 5.5): 139323.66
    ACD/LogD (pH 7.4): 6.93
    ACD/BCF (pH 7.4): 107833.91
    ACD/KOC (pH 7.4): 139323.66
    Polar Surface Area: 54 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 355.6±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) =  6.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  472.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
        Subcooled liquid VP: 1.34E-007 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):  0.01017
           log Kow used: 6.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.093459 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.04E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.147E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.85  (KowWin est)
      Log Kaw used:  -6.686  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.536
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9045
       Biowin2 (Non-Linear Model)     :   0.9383
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6929  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8323  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4465
       Biowin6 (MITI Non-Linear Model):   0.2754
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5769
     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):  1.79E-005 Pa (1.34E-007 mm Hg)
      Log Koa (Koawin est  ): 13.536
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.168 
           Octanol/air (Koa) model:  8.43 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.858 
           Mackay model           :  0.931 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  69.7772 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  72.4372 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.129E+005
          Log Koc:  5.710 
    
     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 = 3.072 (BCF = 1181)
           log Kow used: 6.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.141E+005  hours   (8920 days)
        Half-Life from Model Lake : 2.335E+006  hours   (9.731E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.77  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.99  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       0.0353          3.42         1000       
       Water     2.13            900          1000       
       Soil      33.3            1.8e+003     1000       
       Sediment  64.6            8.1e+003     0          
         Persistence Time: 3.24e+003 hr
    
    
    
    
                        

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