ChemSpider 2D Image | Diethyl 4-oxo-2-cyclohexene-1,1-dicarboxylate | C12H16O5

Diethyl 4-oxo-2-cyclohexene-1,1-dicarboxylate

  • Molecular FormulaC12H16O5
  • Average mass240.252 Da
  • Monoisotopic mass240.099777 Da
  • ChemSpider ID9250700

More details:

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

2-Cyclohexene-1,1-dicarboxylic acid, 4-oxo-, diethyl ester [ACD/Index Name]
4-Oxo-2-cyclohexène-1,1-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-oxo-2-cyclohexene-1,1-dicarboxylate [ACD/IUPAC Name]
Diethyl-4-oxo-2-cyclohexen-1,1-dicarboxylat [German] [ACD/IUPAC Name]
[64836-82-4] [RN]
64836-82-4 [RN]
Diethyl 4-oxocyclohex-2-ene-1,1-dicarboxylate
Diethyl4-oxocyclohex-2-ene-1,1-dicarboxylate
DIETHYL-4-OXOCYCLOHEX-2-ENE-1,1-DICARBOXYLATE
MFCD21603639 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 315.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 136.0±27.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.05
    ACD/KOC (pH 5.5): 126.22
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.05
    ACD/KOC (pH 7.4): 126.22
    Polar Surface Area: 70 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 202.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2779
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1610.4 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 :   2.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -8.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8044
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0217
   Biowin6 (MITI Non-Linear Model):   0.9586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0406
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 9.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.000355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4254 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.11
      Log Koc:  1.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.250E-004  L/mol-sec
  Kb Half-Life at pH 8:      51.673  years  
  Kb Half-Life at pH 7:     516.728  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.187 (BCF = 1.538)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.797E+006  hours   (1.582E+005 days)
    Half-Life from Model Lake : 4.142E+007  hours   (1.726E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00298         4.2          1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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