ChemSpider 2D Image | MFCD00019433 | C11H16O3

MFCD00019433

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID193635

More details:

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

2,6-Diméthyl-4-oxo-2-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 2,6-dimethyl-4-oxo-, ethyl ester [ACD/Index Name]
4-CARBETHOXY-3,5-DIMETHYL-2-CYCLOHEXENE-1-ONE
6102-15-4 [RN]
Ethyl 2,6-dimethyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2,6-dimethyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
MFCD00019433
3,5-Dimethyl-4-carbethoxy-2-cyclohexen-1-one
6642-39-3 [RN]
BS-17207
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC10140 [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: 280.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 119.2±27.4 °C
    Index of Refraction: 1.468
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.09
    ACD/KOC (pH 5.5): 231.23
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 14.09
    ACD/KOC (pH 7.4): 231.23
    Polar Surface Area: 43 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 188.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0025  (Modified Grain method)
    Subcooled liquid VP: 0.00519 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):  703.7
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.57 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 :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.174E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6912
   Biowin6 (MITI Non-Linear Model):   0.6533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2887
 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):  0.692 Pa (0.00519 mm Hg)
  Log Koa (Koawin est  ): 7.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  5.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.000401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0825 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.409 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): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.79
      Log Koc:  1.554 

 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 = 0.934 (BCF = 8.598)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5193  hours   (216.4 days)
    Half-Life from Model Lake : 5.676E+004  hours   (2365 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.171           1.6          1000       
   Water     30.1            360          1000       
   Soil      69.6            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 433 hr

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