Ethyl chloroacetate C4H7ClO2 structure

C4H7ClO2 structure
Molecular Formula C4H7ClO2
Average mass 122.550 Da
Density 1.1±0.1 g/cm3
Boiling Point 147.6±8.0 °C at 760 mmHg
Flash Point 65.6±0.0 °C
Molar Refractivity 27.2±0.3 cm3
Polarizability 10.8±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 109.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, bases, oxidizing agents, reducing agents.Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 235 mg kg-1, ORL-MUS LD50 350 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-7/9-45-61 Alfa Aesar A15554
      23/24/25-50 Alfa Aesar A15554
      6.1 Alfa Aesar A15554
      7/9-45-61 Alfa Aesar A15554
      Danger Alfa Aesar A15554
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A15554
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15554
      H301-H311-H331-H226-H400 Alfa Aesar A15554
      P210-P301+P310-P303+P361+P353-P361-P405-P501a Alfa Aesar A15554
      Safety glasses, adequate ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      811 (estimated with error: 89) NIST Spectra mainlib_228385, replib_2290, replib_107469
      774 (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: 105395; 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
      776 (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: 105395; 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
      791 (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: 100 C; CAS no: 105395; 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
      802 (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: 80 C; CAS no: 105395; 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
      832 (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: 105395; 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
      806.4 (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: 105395; 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
      1292 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 105395; 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
      1302 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 105395; 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
      1336 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 105395; 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
      1337 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 105395; 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
      1355 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 105395; 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
      1380 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 105395; 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
    • Retention Index (Normal Alkane):

      810 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105395; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 147.6±8.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±0.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.72
ACD/KOC (pH 5.5): 89.07
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 89.07
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 109.4±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) = 1.12
 Log Kow (Exper. database match) = 0.94
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.22 (Mean VP of Antoine & Grain methods)
 MP (exp database): -21 deg C
 BP (exp database): 144.3 deg C
 VP (exp database): 4.87E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.547e+004
 log Kow used: 0.94 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.94e+004 mg/L (30 deg C)
 Exper. Ref: NANDA,AK & SHARMA,MM (1967)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17013 mg/L
 Wat Sol (Exper. database match) = 19400.00
 Exper. Ref: NANDA,AK & SHARMA,MM (1967)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.20E-005 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Exper Database: 4.06E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.441E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (exp database)
 Log Kaw used: -2.780 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.720
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7520
 Biowin2 (Non-Linear Model) : 0.9705
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8954 (weeks )
 Biowin4 (Primary Survey Model) : 3.7993 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7916
 Biowin6 (MITI Non-Linear Model): 0.8420
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9657
 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): 649 Pa (4.87 mm Hg)
 Log Koa (Koawin est ): 3.720
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.62E-009 
 Octanol/air (Koa) model: 1.29E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.67E-007 
 Mackay model : 3.7E-007 
 Octanol/air (Koa) model: 1.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2113 E-12 cm3/molecule-sec
 Half-Life = 8.830 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 105.962 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.68E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.85
 Log Koc: 1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.851E+000 L/mol-sec
 Kb Half-Life at pH 8: 21.752 hours 
 Kb Half-Life at pH 7: 9.063 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.94 (expkow database)

 Volatilization from Water:
 Henry LC: 4.06E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 17.09 hours
 Half-Life from Model Lake : 279.3 hours (11.64 days)

 Removal In Wastewater Treatment:
 Total removal: 4.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 2.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.4 212 1000 
 Water 41.9 360 1000 
 Soil 47.6 720 1000 
 Sediment 0.083 3.24e+003 0 
 Persistence Time: 326 hr




 

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