ChemSpider 2D Image | Methyl chloroacetate | C3H5ClO2

Methyl chloroacetate

  • Molecular FormulaC3H5ClO2
  • Average mass108.524 Da
  • Monoisotopic mass107.997810 Da
  • ChemSpider ID13872667

More details:



Featured data source



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

202-501-1 [EINECS]
96-34-4 [RN]
Acetic acid, 2-chloro-, methyl ester [ACD/Index Name]
Chloroacétate de méthyle [French] [ACD/IUPAC Name]
Methyl chloroacetate [ACD/IUPAC Name]
Methyl monochloroacete
Methyl-chloracetat [German] [ACD/IUPAC Name]
2-chloroacetic acid methyl ester
2-Chloropropanoate [ACD/IUPAC Name]
705-15-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

450VSB182I [DBID]
108413_ALDRICH [DBID]
36546_RIEDEL [DBID]
47661U_SUPELCO [DBID]
AI3-39185 [DBID]
CCRIS 7749 [DBID]
HSDB 5303 [DBID]
NSC 2635 [DBID]
NSC2635 [DBID]
UN2295 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-23/25-37/38-41 Alfa Aesar A10325
      26-37/39-45 Alfa Aesar A10325
      6.1 Alfa Aesar A10325
      Danger Alfa Aesar A10325
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A10325
      H301-H330-H318-H226-H315-H335 Alfa Aesar A10325
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A10325
  • Gas Chromatography
    • Retention Index (Kovats):

      712 (estimated with error: 89) NIST Spectra mainlib_228208, replib_107462
      679 (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: 96344; 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
      691 (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: 96344; 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
      705 (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: 96344; 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
      708 (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: 96344; 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
      729.4 (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: 96344; 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
      1270 (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: 96344; 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
      1314 (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: 96344; 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
      1318 (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: 96344; 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
      1345 (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: 96344; 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):

      731 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 96344; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      749 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 96344; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 132.2±8.0 °C at 760 mmHg
Vapour Pressure: 9.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.2±0.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 54.67
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.67
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 92.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -32.1 deg C
    BP  (exp database):  129.5 deg C
    VP  (exp database):  7.63E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.206e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.6e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM TEST INSPECT INSTITUT (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51881 mg/L
    Wat Sol (Exper. database match) =  46000.00
       Exper. Ref:  CHEM TEST INSPECT INSTITUT (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-005  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
   Exper Database: 2.37E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -3.014  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7587
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7839
   Biowin6 (MITI Non-Linear Model):   0.8387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9397
 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):  1.02E+003 Pa (7.63 mm Hg)
  Log Koa (Koawin est  ): 3.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-009 
       Octanol/air (Koa) model:  1.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-007 
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  8.65E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2460 E-12 cm3/molecule-sec
      Half-Life =    43.475 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.371E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.544  hours  
  Kb Half-Life at pH 7:       8.560  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       26.8  hours   (1.117 days)
    Half-Life from Model Lake :      379.7  hours   (15.82 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.1            1.04e+003    1000       
   Water     42.8            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 347 hr




                    

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