ChemSpider 2D Image | MFCD00000794 | C3H3Cl3O2

MFCD00000794

  • Molecular FormulaC3H3Cl3O2
  • Average mass177.414 Da
  • Monoisotopic mass175.919861 Da
  • ChemSpider ID11246

More details:






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

209-960-7 [EINECS]
598-99-2 [RN]
Acetic acid, 2,2,2-trichloro-, methyl ester [ACD/Index Name]
Acetic acid, trichloro-, methyl ester
GXGGVO1 [WLN]
Methyl trichloroacetate [ACD/IUPAC Name]
Methyl-trichloracetat [German] [ACD/IUPAC Name]
MFCD00000794
Trichloroacétate de méthyle [French] [ACD/IUPAC Name]
More...

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

242497_ALDRICH [DBID]
36548_RIEDEL [DBID]
91265_FLUKA [DBID]
NSC 38452 [DBID]
NSC38452 [DBID]
UN2533 [DBID]
ZINC01670677 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar A15320
      26-36/37 Alfa Aesar A15320
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15320
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15320
  • Gas Chromatography
    • Retention Index (Kovats):

      874 (estimated with error: 89) NIST Spectra mainlib_234998, replib_7184, replib_107474
      867 (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: 598992; 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
      875 (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: 598992; 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
      876 (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: 598992; 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
      884 (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: 598992; 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
      896 (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: 598992; 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
      897 (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: 598992; 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
      912 (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: 598992; 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
      895.5 (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: 598992; 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
      934 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 598992; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Golovkin, G.V.; Smol'chenko, A.I.; Zotov, L.N.; Sazonov, S.E., Systems of gas-chromatographic retention indices for identifying pesticides by means of selective detectors, Zh. Anal. Khim., 35(5), 1980, 651-655, In original 964-968.) NIST Spectra nist ri
      1378 (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: 598992; 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: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 598992; 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., 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: 598992; 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
      1392 (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: 598992; 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):

      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598992; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      896 (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: 598992; 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
      907.7 (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: 598992; 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, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 147.9±3.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 72.8±0.0 °C
Index of Refraction: 1.469
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.03
ACD/KOC (pH 5.5): 348.86
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.03
ACD/KOC (pH 7.4): 348.86
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 115.7±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) =  1.73
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -17.5 deg C
    BP  (exp database):  153.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1047
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6909.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.492E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -3.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3192
   Biowin2 (Non-Linear Model)     :   0.0622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2157  (months      )
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5994
   Biowin6 (MITI Non-Linear Model):   0.1613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5502
 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):  409 Pa (3.07 mm Hg)
  Log Koa (Koawin est  ): 5.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-009 
       Octanol/air (Koa) model:  8.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-007 
       Mackay model           :  5.86E-007 
       Octanol/air (Koa) model:  6.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0490 E-12 cm3/molecule-sec
      Half-Life =   218.464 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.65
      Log Koc:  1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.663E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.945  minutes
  Kb Half-Life at pH 7:       1.157  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  7.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      103.2  hours   (4.299 days)
    Half-Life from Model Lake :       1237  hours   (51.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.43            5.24e+003    1000       
   Water     29.3            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 1.06e+003 hr




                    

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