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ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]nonanamide | C17H31NO

N-[2-(1-Cyclohexen-1-yl)ethyl]nonanamide

  • Molecular FormulaC17H31NO
  • Average mass265.434 Da
  • Monoisotopic mass265.240570 Da
  • ChemSpider ID3872532

More details:

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

N-[2-(1-Cyclohexen-1-yl)ethyl]nonanamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]nonanamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]nonanamide [French] [ACD/IUPAC Name]
Nonanamide, N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
544422-13-1 [RN]
MFCD03376926
N-(2-cyclohex-1-enylethyl)nonanamide
N-[2-(cyclohex-1-en-1-yl)ethyl]nonanamide
N-[2-(cyclohexen-1-yl)ethyl]nonanamide
Nonanoic acid (2-cyclohex-1-enyl-ethyl)-amide

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 420.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 258.6±7.8 °C
    Index of Refraction: 1.477
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11219.43
    ACD/KOC (pH 5.5): 27577.66
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11219.44
    ACD/KOC (pH 7.4): 27577.70
    Polar Surface Area: 29 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 289.8±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-007  (Modified Grain method)
    Subcooled liquid VP: 6.32E-006 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):  0.1746
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.141E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -4.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9398
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5793
   Biowin6 (MITI Non-Linear Model):   0.6475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4488
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000843 Pa (6.32E-006 mm Hg)
  Log Koa (Koawin est  ): 10.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.00822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6930 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 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): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.433E+004
      Log Koc:  4.647 

 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 = 2.849 (BCF = 706.6)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1608  hours   (66.98 days)
    Half-Life from Model Lake : 1.767E+004  hours   (736.4 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.026           0.496        1000       
   Water     8.32            360          1000       
   Soil      38.4            720          1000       
   Sediment  53.2            3.24e+003    0          
     Persistence Time: 906 hr

    Click to predict properties on the Chemicalize site


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