ChemSpider 2D Image | Ethyl 6-ethyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate | C12H18O3

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

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID191986

More details:






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

2-Cyclohexene-1-carboxylic acid, 6-ethyl-2-methyl-4-oxo-, ethyl ester [ACD/Index Name]
6-Éthyl-2-méthyl-4-oxo-2-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-ethyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-6-ethyl-2-methyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
5421-90-9 [RN]
6279-18-1 [RN]
6-ETHYL-2-METHYL-4-OXO-2-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTER
6-ethyl-2-methyl-4-oxo-cyclohex-2-enecarboxylic acid ethyl ester
AC1L5A1Y
AC1Q6CK3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC5688 [DBID]
NSC57312 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 297.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.8±3.0 kJ/mol
    Flash Point: 127.2±27.4 °C
    Index of Refraction: 1.466
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.62
    ACD/KOC (pH 5.5): 364.58
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.62
    ACD/KOC (pH 7.4): 364.58
    Polar Surface Area: 43 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 205.9±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) =  2.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  296.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  69.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000886  (Modified Grain method)
        Subcooled liquid VP: 0.00231 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):  226.9
           log Kow used: 2.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  126.81 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]:  1.080E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.61  (KowWin est)
      Log Kaw used:  -5.068  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.678
          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)    :   0.6989
       Biowin6 (MITI Non-Linear Model):   0.6589
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3147
     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):  0.308 Pa (0.00231 mm Hg)
      Log Koa (Koawin est  ): 7.678
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.74E-006 
           Octanol/air (Koa) model:  1.17E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000352 
           Mackay model           :  0.000779 
           Octanol/air (Koa) model:  0.000935 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  94.3717 E-12 cm3/molecule-sec
          Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.360 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): 0.000565 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  69.15
          Log Koc:  1.840 
    
     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 = 1.313 (BCF = 20.54)
           log Kow used: 2.61 (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:               3.46  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.34  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       0.16            1.57         1000       
       Water     26.6            360          1000       
       Soil      73              720          1000       
       Sediment  0.222           3.24e+003    0          
         Persistence Time: 454 hr
    
    
    
    
                        

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