ChemSpider 2D Image | Methyl 6-isopropyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate | C12H18O3

Methyl 6-isopropyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID2961706

More details:

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

2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, methyl ester [ACD/Index Name]
6-Isopropyl-2-méthyl-4-oxo-2-cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-isopropyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl 6-isopropyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
Methyl-6-isopropyl-2-methyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
174642-98-9 [RN]
6-Isopropyl-2-methyl-4-oxo-cyclohex-2-enecarboxylic acid methyl ester
AC1MVDSZ
AGN-PC-0JXXKD
AKOS005382817
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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: 291.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 123.8±27.4 °C
    Index of Refraction: 1.470
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.65
    ACD/KOC (pH 5.5): 393.78
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.65
    ACD/KOC (pH 7.4): 393.78
    Polar Surface Area: 43 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 204.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  262.2
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.53 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 :   2.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5498
   Biowin6 (MITI Non-Linear Model):   0.4302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0173
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 7.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  9.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.000796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3323 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 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): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.17
      Log Koc:  1.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.256 (BCF = 18.03)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4064  hours   (169.3 days)
    Half-Life from Model Lake : 4.445E+004  hours   (1852 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.161           1.57         1000       
   Water     27              360          1000       
   Soil      72.7            720          1000       
   Sediment  0.2             3.24e+003    0          
     Persistence Time: 452 hr

    Click to predict properties on the Chemicalize site


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