ChemSpider 2D Image | Isobutyl chloroacetate | C6H11ClO2

Isobutyl chloroacetate

  • Molecular FormulaC6H11ClO2
  • Average mass150.603 Da
  • Monoisotopic mass150.044754 Da
  • ChemSpider ID122967

More details:






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

Acetic acid, 2-chloro-, 2-methylpropyl ester [ACD/Index Name]
Acetic acid, chloro-, 2-methylpropyl ester
Acetic acid, chloro-, isobutyl ester
Chloroacétate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl chloroacetate [ACD/IUPAC Name]
Isobutyl-chloracetat [German] [ACD/IUPAC Name]
13361-35-8 [RN]
2-methylpropyl 2-chloroacetate
Chloroacetic acid 2-methylpropyl ester
CHLORO-ACETIC ACID 2-METHYLPROPYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC404439 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      946 (estimated with error: 89) NIST Spectra mainlib_279990, replib_131852
      959.6 (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: 13361358; 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
    • Retention Index (Linear):

      956 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 13361358; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids, J. Chromatogr., 288, 1984, 51-69.) NIST Spectra nist ri
      1392 (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: 50 C; CAS no: 13361358; Active phase: OV-351; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids, J. Chromatogr., 288, 1984, 51-69.) NIST Spectra nist ri

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

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): 1.75
ACD/BCF (pH 5.5): 12.67
ACD/KOC (pH 5.5): 214.29
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.67
ACD/KOC (pH 7.4): 214.29
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):  171.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (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:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-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):  175 Pa (1.31 mm Hg)
  Log Koa (Koawin est  ): 4.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-008 
       Octanol/air (Koa) model:  4.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-007 
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  3.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9796 E-12 cm3/molecule-sec
      Half-Life =     2.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.78
      Log Koc:  1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.825E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.663  days   
  Kb Half-Life at pH 7:      16.626  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:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.555  hours
    Half-Life from Model Lake :      185.3  hours   (7.722 days)

 Removal In Wastewater Treatment:
    Total removal:               7.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                5.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.82            64.5         1000       
   Water     29.7            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 346 hr




                    

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