Methyl dichloroacetate C3H4Cl2O2 structure

C3H4Cl2O2 structure
Molecular Formula C3H4Cl2O2
Average mass 142.969 Da
Density 1.4±0.1 g/cm3
Boiling Point 142.8±0.0 °C at 760 mmHg
Flash Point 80.0±0.0 °C
Molar Refractivity 27.4±0.3 cm3
Polarizability 10.9±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 104.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-36/37/38 Alfa Aesar B24399
      26-36/37 Alfa Aesar B24399
      6.1 Alfa Aesar B24399
      9-23-26-36/37-60 Alfa Aesar B24399
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B24399
      GHS07 Biosynth W-108580
      H315; H319; H332; H335 Biosynth W-108580
      H332-H315-H319-H335 Alfa Aesar B24399
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar B24399
      P261; P305+P351+P338 Biosynth W-108580
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24399
      Warning Alfa Aesar B24399
      Warning Biosynth W-108580
  • Gas Chromatography
    • Retention Index (Kovats):

      832 (estimated with error: 89) NIST Spectra mainlib_229283, replib_34205, replib_3962
      785 (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: 116541; 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: 120 C; CAS no: 116541; 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
      808 (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: 116541; 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
      821 (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: 116541; 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
      786 (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: 116541; 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
      792 (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: 116541; 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
      835 (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: 116541; 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
      811.5 (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: 80 C; CAS no: 116541; 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
      1361 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 116541; 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
      1362 (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: 116541; 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
      1365 (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: 116541; 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
      1387 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 116541; 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
      1391 (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: 116541; 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 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: 116541; 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
      833.2 (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: 116541; 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: 1.4±0.1 g/cm3
Boiling Point: 142.8±0.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.0 kJ/mol
Flash Point: 80.0±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.30
ACD/KOC (pH 5.5): 129.90
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.30
ACD/KOC (pH 7.4): 129.90
Polar Surface Area: 26 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 104.7±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) = 0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): -46.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.57 (Mean VP of Antoine & Grain methods)
 MP (exp database): -51.9 deg C
 BP (exp database): 142.9 deg C
 VP (exp database): 4.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.662e+004
 log Kow used: 0.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.18E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.305E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.81 (KowWin est)
 Log Kaw used: -3.050 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.860
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6309
 Biowin2 (Non-Linear Model) : 0.7945
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6771 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6692 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5825
 Biowin6 (MITI Non-Linear Model): 0.3742
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7332
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 600 Pa (4.5 mm Hg)
 Log Koa (Koawin est ): 3.860
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5E-009 
 Octanol/air (Koa) model: 1.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.81E-007 
 Mackay model : 4E-007 
 Octanol/air (Koa) model: 1.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1956 E-12 cm3/molecule-sec
 Half-Life = 54.671 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.14
 Log Koc: 1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.805E+002 L/mol-sec
 Kb Half-Life at pH 8: 19.900 minutes
 Kb Half-Life at pH 7: 3.317 hours 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.81 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 33.33 hours (1.389 days)
 Half-Life from Model Lake : 463.9 hours (19.33 days)

 Removal In Wastewater Treatment:
 Total removal: 3.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 1.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.96 1.31e+003 1000 
 Water 48.5 900 1000 
 Soil 43.5 1.8e+003 1000 
 Sediment 0.099 8.1e+003 0 
 Persistence Time: 537 hr




 

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