ChemSpider 2D Image | 6H07TEH4TF | C4H7ClO2

6H07TEH4TF

  • Molecular FormulaC4H7ClO2
  • Average mass122.550 Da
  • Monoisotopic mass122.013458 Da
  • ChemSpider ID7465

More details:



Featured data source



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

105-39-5 [RN]
203-294-0 [EINECS]
6H07TEH4TF
Acetic acid, 2-chloro-, ethyl ester [ACD/Index Name]
Chloroacétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl chloroacetate [ACD/IUPAC Name]
ETHYL MONOCHLOROACETATE
Ethyl α-chloroacetate
Ethyl-chloracetat [German] [ACD/IUPAC Name]
(Ethoxycarbonyl)methyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

240710_ALDRICH [DBID]
24540_FLUKA [DBID]
AI3-19743 [DBID]
BRN 0506455 [DBID]
CCRIS 7747 [DBID]
E16856_ALDRICH [DBID]
HSDB 408 [DBID]
MFCD00000932 [DBID]
nchembio814-comp13 [DBID]
NSC 8833 [DBID]
More...
  • 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      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 235 mg kg-1, ORL-MUS LD50 350 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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