ChemSpider 2D Image | 3-Methyl-5-isopropyl-4-carbethoxy-2-cyclohexene-1-one | C13H20O3

3-Methyl-5-isopropyl-4-carbethoxy-2-cyclohexene-1-one

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID82274

More details:

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

24079-95-6 [RN]
246-010-0 [EINECS]
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester [ACD/Index Name]
3-Methyl-5-isopropyl-4-carbethoxy-2-cyclohexene-1-one
6-Isopropyl-2-méthyl-4-oxo-2-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-6-(1-methylethyl)-4-oxo-2-cyclohexene-1-carboxylate
Ethyl 6-isopropyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl 6-isopropyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
Ethyl-6-isopropyl-2-methyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
24625-03-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-06533 [DBID]
NSC 10159 [DBID]
NSC10159 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 308.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 131.5±27.9 °C
    Index of Refraction: 1.470
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.60
    ACD/KOC (pH 5.5): 617.63
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.60
    ACD/KOC (pH 7.4): 617.63
    Polar Surface Area: 43 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 220.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000652  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  84.17
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.832 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 :   2.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -4.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5575
   Biowin6 (MITI Non-Linear Model):   0.4362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0433
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 7.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7764 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.1
      Log Koc:  2.038 

 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 = 1.634 (BCF = 43.06)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3156  hours   (131.5 days)
    Half-Life from Model Lake : 3.455E+004  hours   (1440 days)

 Removal In Wastewater Treatment:
    Total removal:               5.97  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           1.56         1000       
   Water     25.2            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.446           3.24e+003    0          
     Persistence Time: 463 hr

    Click to predict properties on the Chemicalize site


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