ChemSpider 2D Image | Hexyl dichloroacetate | C8H14Cl2O2

Hexyl dichloroacetate

  • Molecular FormulaC8H14Cl2O2
  • Average mass213.102 Da
  • Monoisotopic mass212.037079 Da
  • ChemSpider ID454301

More details:

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

Acetic acid, 2,2-dichloro-, hexyl ester [ACD/Index Name]
Dichloroacétate d'hexyle [French] [ACD/IUPAC Name]
Hexyl dichloroacetate [ACD/IUPAC Name]
Hexyl-dichloracetat [German] [ACD/IUPAC Name]
1-Hexanol, dichloroacetate
37079-04-2 [RN]
Dichloroacetic acid, hexyl ester
HEXYL 2,2-DICHLOROACETATE

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1329 (estimated with error: 89) NIST Spectra mainlib_280479
      1260 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 37079042; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271.) NIST Spectra nist ri
      1270 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 37079042; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 37079042; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 37079042; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271.) NIST Spectra nist ri
      1273 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 37079042; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271.) NIST Spectra nist ri
      1268 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 37079042; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XX. Capillary column studies of alkyl acetates, chloroacetates, dichloroacetates and trichloroacetates, J. Chromatogr., 256, 1983, 221-229.) NIST Spectra nist ri
      1278 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 37079042; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XX. Capillary column studies of alkyl acetates, chloroacetates, dichloroacetates and trichloroacetates, J. Chromatogr., 256, 1983, 221-229.) NIST Spectra nist ri
      1298 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 37079042; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XX. Capillary column studies of alkyl acetates, chloroacetates, dichloroacetates and trichloroacetates, J. Chromatogr., 256, 1983, 221-229.) NIST Spectra nist ri
      1267 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 37079042; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
      1285.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 37079042; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
      1749 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 37079042; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271.) NIST Spectra nist ri
      1751 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 37079042; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271.) NIST Spectra nist ri
      1759 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 37079042; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.R.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates, J. Chromatogr., 357, 1986, 253-271.) 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: 236.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 85.9±20.8 °C
Index of Refraction: 1.452
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.40
ACD/KOC (pH 5.5): 2206.94
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.40
ACD/KOC (pH 7.4): 2206.94
Polar Surface Area: 26 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 187.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0423  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.16
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -2.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8371  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6209
   Biowin6 (MITI Non-Linear Model):   0.4034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5454
 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):  5.41 Pa (0.0406 mm Hg)
  Log Koa (Koawin est  ): 5.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.43E-005 
       Octanol/air (Koa) model:  9.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5611 E-12 cm3/molecule-sec
      Half-Life =     1.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.3
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.653E+002  L/mol-sec
  Kb Half-Life at pH 8:      24.828  minutes
  Kb Half-Life at pH 7:       4.138  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.813 (BCF = 64.95)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.02  hours
    Half-Life from Model Lake :      242.6  hours   (10.11 days)

 Removal In Wastewater Treatment:
    Total removal:              12.53  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.28  percent
    Total to Air:                4.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            39.1         1000       
   Water     21.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.586           3.24e+003    0          
     Persistence Time: 447 hr

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