ChemSpider 2D Image | MFCD00068979 | C6H11ClO2

MFCD00068979

  • Molecular FormulaC6H11ClO2
  • Average mass150.603 Da
  • Monoisotopic mass150.044754 Da
  • ChemSpider ID109865

More details:

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

2-Chlorobutanoate d'éthyle [French] [ACD/IUPAC Name]
7425-45-8 [RN]
Butanoic acid, 2-chloro-, ethyl ester [ACD/Index Name]
Ethyl 2-chlorobutanoate [ACD/IUPAC Name]
ethyl 2-chlorobutyrate
Ethyl-2-chlorbutanoat [German] [ACD/IUPAC Name]
Ethyl-2-chloro-n-butanoate
MFCD00068979
2-chloro-butyric acid ethyl ester
2-chloroethyl butanoate

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

  • Gas Chromatography

    • Retention Index (Kovats):

      945 (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: 7425458; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri
      1010 (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: 180 C; CAS no: 7425458; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1023 (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: 200 C; CAS no: 7425458; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      976 (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: 160 C; CAS no: 7425458; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      990 (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: 7425458; 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. II. Separation of homologous series of halogenoethyl esters of aliphatic monocarboxylic acids on OV-101, J. Chromatogr., 252, 1982, 293-296., 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: 7425458; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1467 (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: 7425458; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1473 (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: 7425458; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1510 (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: 7425458; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56., 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: 7425458; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri

    • Retention Index (Linear):

      1004 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 320 C; CAS no: 7425458; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1493 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 230 C; CAS no: 7425458; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) 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: 167.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 62.0±9.1 °C
Index of Refraction: 1.424
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.55
ACD/KOC (pH 5.5): 200.53
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.55
ACD/KOC (pH 7.4): 200.53
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 142.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1401
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2954.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7386
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8334  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6579
   Biowin6 (MITI Non-Linear Model):   0.6863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7203
 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):  305 Pa (2.29 mm Hg)
  Log Koa (Koawin est  ): 4.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-009 
       Octanol/air (Koa) model:  4.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-007 
       Mackay model           :  7.86E-007 
       Octanol/air (Koa) model:  3.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8859 E-12 cm3/molecule-sec
      Half-Life =     5.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.708  days   
  Kb Half-Life at pH 7:      17.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.861 (BCF = 7.256)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.208  hours
    Half-Life from Model Lake :      170.6  hours   (7.109 days)

 Removal In Wastewater Treatment:
    Total removal:               8.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                6.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.97            136          1000       
   Water     29.2            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 340 hr

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