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ChemSpider 2D Image | MFCD00019424 | C10H14O4

MFCD00019424

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID22548

More details:

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

4-Cyclohexène-1,2-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4-Cyclohexene-1,2-dicarboxylic acid, dimethyl ester [ACD/Index Name]
7500-55-2 [RN]
Dimethyl 4-cyclohexene-1,2-dicarboxylate [ACD/IUPAC Name]
Dimethyl cyclohex-4-ene-1,2-dicarboxylate
Dimethyl-4-cyclohexen-1,2-dicarboxylat [German] [ACD/IUPAC Name]
MFCD00019424
[7500-55-2] [RN]
1,2-dimethyl cyclohex-4-ene-1,2-dicarboxylate
17673-68-6 [RN]
More...

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

AI3-03408 [DBID]
BRN 1876401 [DBID]
NCIOpen2_000700 [DBID]
NSC 401683 [DBID]
NSC401683 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1357 (estimated with error: 47) NIST Spectra mainlib_73451
      1359 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 125 C; CAS no: 7500552; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1365 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 7500552; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1373 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 175 C; CAS no: 7500552; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1381 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 7500552; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 258.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 121.8±25.7 °C
Index of Refraction: 1.474
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.75
ACD/KOC (pH 5.5): 177.68
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.75
ACD/KOC (pH 7.4): 177.68
Polar Surface Area: 53 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 175.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0724  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1076
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4049.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-007  atm-m3/mole
   Group Method:   1.86E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -4.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0015
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8874
   Biowin6 (MITI Non-Linear Model):   0.8814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7125
 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):  9.13 Pa (0.0685 mm Hg)
  Log Koa (Koawin est  ): 6.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  6.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  5.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9526 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.09
      Log Koc:  1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E-005  L/mol-sec
  Kb Half-Life at pH 8:     319.199  years  
  Kb Half-Life at pH 7:    3191.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.759 (BCF = 5.741)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.432E+004  hours   (1847 days)
    Half-Life from Model Lake : 4.836E+005  hours   (2.015E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0903          1.04         1000       
   Water     30.8            360          1000       
   Soil      69              720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 459 hr

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