ChemSpider 2D Image | Ethyl 6-heptyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate | C17H28O3

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

  • Molecular FormulaC17H28O3
  • Average mass280.402 Da
  • Monoisotopic mass280.203857 Da
  • ChemSpider ID3016986

More details:

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

2-Cyclohexene-1-carboxylic acid, 6-heptyl-2-methyl-4-oxo-, ethyl ester [ACD/Index Name]
6-Heptyl-2-méthyl-4-oxo-2-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-heptyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
Ethyl-6-heptyl-2-methyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
304687-49-8 [RN]
6-Heptyl-2-methyl-4-oxo-cyclohex-2-enecarboxylic acid ethyl ester
ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-enecarboxylate
MFCD00482085 [MDL number]
VS-08909

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 376.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 161.4±27.9 °C
    Index of Refraction: 1.468
    Molar Refractivity: 80.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2413.72
    ACD/KOC (pH 5.5): 9181.70
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2413.72
    ACD/KOC (pH 7.4): 9181.70
    Polar Surface Area: 43 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 288.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-006  (Modified Grain method)
    Subcooled liquid VP: 7.29E-005 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):  0.747
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3492 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 :   8.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.529E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -4.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9035
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7373
   Biowin6 (MITI Non-Linear Model):   0.6859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1269
 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):  0.00972 Pa (7.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000309 
       Octanol/air (Koa) model:  0.000817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.0613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4370 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 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): 0.0176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 3.203 (BCF = 1597)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1138  hours   (47.41 days)
    Half-Life from Model Lake : 1.255E+004  hours   (523 days)

 Removal In Wastewater Treatment:
    Total removal:              79.81  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.12            1.51         1000       
   Water     17.5            360          1000       
   Soil      59.2            720          1000       
   Sediment  23.2            3.24e+003    0          
     Persistence Time: 589 hr

    Click to predict properties on the Chemicalize site


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