ChemSpider 2D Image | Chloroethyl acetate | C4H7ClO2

Chloroethyl acetate

  • Molecular FormulaC4H7ClO2
  • Average mass122.550 Da
  • Monoisotopic mass122.013458 Da
  • ChemSpider ID455227

More details:






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

1-Chlorethyl-acetat [German] [ACD/IUPAC Name]
1-Chloroethanol acetate
1-Chloroethyl acetate [ACD/IUPAC Name]
5912-58-3 [RN]
Acétate de 1-chloroéthyle [French] [ACD/IUPAC Name]
Acetoxyethyl chloride
Chloroethyl acetate
Ethanol, 1-chloro-, acetate [ACD/Index Name]
acetic acid 1-chloro-ethyl ester
a-Chloroethyl acetate
More...

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

  • Gas Chromatography
    • Retention Index (Kovats):

      727 (estimated with error: 89) NIST Spectra mainlib_288086
      724 (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: 5912583; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 5912583; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      726 (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: 5912583; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 5912583; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      744 (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: 60 C; CAS no: 5912583; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1123 (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: 5912583; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1130 (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: 5912583; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1150 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 5912583; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1153 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 5912583; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 98.0±13.0 °C at 760 mmHg
Vapour Pressure: 40.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 18.9±15.3 °C
Index of Refraction: 1.409
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 82.96
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 82.96
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 109.8±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.259e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28512 mg/L

 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -2.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.515
      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)    :   0.6425
   Biowin6 (MITI Non-Linear Model):   0.6756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6683
 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):  2.45E+003 Pa (18.4 mm Hg)
  Log Koa (Koawin est  ): 3.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-009 
       Octanol/air (Koa) model:  8.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-008 
       Mackay model           :  9.78E-008 
       Octanol/air (Koa) model:  6.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2706 E-12 cm3/molecule-sec
      Half-Life =     8.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.479
      Log Koc:  0.977 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.640E+001  L/mol-sec
  Kb Half-Life at pH 8:      11.741  hours  
  Kb Half-Life at pH 7:       4.892  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.104 (BCF = 1.272)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.034  hours
    Half-Life from Model Lake :      191.4  hours   (7.974 days)

 Removal In Wastewater Treatment:
    Total removal:               5.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                4.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.2            202          1000       
   Water     41.2            360          1000       
   Soil      45.5            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 293 hr




                    

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