ChemSpider 2D Image | Diethyl 6-(2-ethoxy-2-oxoethyl)-4-oxo-1-cyclohexene-1,3-dicarboxylate | C16H22O7

Diethyl 6-(2-ethoxy-2-oxoethyl)-4-oxo-1-cyclohexene-1,3-dicarboxylate

  • Molecular FormulaC16H22O7
  • Average mass326.342 Da
  • Monoisotopic mass326.136566 Da
  • ChemSpider ID296871

More details:

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

1-Cyclohexene-1,3-dicarboxylic acid, 6-(2-ethoxy-2-oxoethyl)-4-oxo-, diethyl ester [ACD/Index Name]
6-(2-Éthoxy-2-oxoéthyl)-4-oxo-1-cyclohexène-1,3-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 6-(2-ethoxy-2-oxoethyl)-4-oxo-1-cyclohexene-1,3-dicarboxylate [ACD/IUPAC Name]
Diethyl-6-(2-ethoxy-2-oxoethyl)-4-oxo-1-cyclohexen-1,3-dicarboxylat [German] [ACD/IUPAC Name]

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

NSC342753 [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: 421.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 183.7±28.8 °C
Index of Refraction: 1.483
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.87
ACD/KOC (pH 5.5): 240.28
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.80
ACD/KOC (pH 7.4): 239.15
Polar Surface Area: 96 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 276.5±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-005 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):  540.6
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2078.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.940E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1215
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8761  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1399
   Biowin6 (MITI Non-Linear Model):   0.9552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7104
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3750 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.768 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): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375
      Log Koc:  2.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.252E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.318  days   
  Kb Half-Life at pH 7:       3.513  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.383 (BCF = 2.415)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.888E+008  hours   (3.703E+007 days)
    Half-Life from Model Lake : 9.696E+009  hours   (4.04E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.64e-005       2.22         1000       
   Water     30.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 643 hr

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