ChemSpider 2D Image | Ethyl 6-hexyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate | C16H26O3

Ethyl 6-hexyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID3048187

More details:

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

24079-97-8 [RN]
2-Cyclohexene-1-carboxylic acid, 6-hexyl-2-methyl-4-oxo-, ethyl ester [ACD/Index Name]
6-Hexyl-2-méthyl-4-oxo-2-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-hexyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-6-hexyl-2-methyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
AC1MXUX8
AGN-PC-0K8XYO
ethyl (1S,6S)-6-hexyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
ethyl 6-hexyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
ethyl 6-hexyl-2-methyl-4-oxocyclohex-2-enecarboxylate
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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: 361.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 155.2±27.9 °C
    Index of Refraction: 1.468
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1091.42
    ACD/KOC (pH 5.5): 5202.29
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1091.42
    ACD/KOC (pH 7.4): 5202.29
    Polar Surface Area: 43 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 271.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  2.358
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -4.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9102
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7297
   Biowin6 (MITI Non-Linear Model):   0.6806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1009
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 9.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.000352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0239 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  800.2
      Log Koc:  2.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.825 (BCF = 668.6)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1472  hours   (61.32 days)
    Half-Life from Model Lake : 1.619E+004  hours   (674.7 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           1.52         1000       
   Water     21.6            360          1000       
   Soil      68.4            720          1000       
   Sediment  9.85            3.24e+003    0          
     Persistence Time: 510 hr

    Click to predict properties on the Chemicalize site


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