ChemSpider 2D Image | tert-Butyl dichloroacetate | C6H10Cl2O2

tert-Butyl dichloroacetate

  • Molecular FormulaC6H10Cl2O2
  • Average mass185.048 Da
  • Monoisotopic mass184.005783 Da
  • ChemSpider ID2284423

More details:

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

1,1-Dimethylethyl 2,2-dichloroacetate
256-412-8 [EINECS]
2-Methyl-2-propanyl dichloroacetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-dichloracetat [German] [ACD/IUPAC Name]
49653-47-6 [RN]
Acetic acid, 2,2-dichloro-, 1,1-dimethylethyl ester [ACD/Index Name]
Acetic acid, dichloro-, 1,1-dimethylethyl ester
Dichloroacétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 2,2-dichloroacetate
tert-Butyl dichloroacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Linear):

      960 (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: 49653476; 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
      1339 (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: 49653476; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 182.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 64.3±20.8 °C
Index of Refraction: 1.447
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.85
ACD/KOC (pH 5.5): 554.68
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.85
ACD/KOC (pH 7.4): 554.68
Polar Surface Area: 26 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 154.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.797  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  729.6
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2806.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -2.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4269
   Biowin2 (Non-Linear Model)     :   0.2752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5257
   Biowin6 (MITI Non-Linear Model):   0.2157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  96.7 Pa (0.725 mm Hg)
  Log Koa (Koawin est  ): 4.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-008 
       Octanol/air (Koa) model:  1.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5887 E-12 cm3/molecule-sec
      Half-Life =    18.169 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.25
      Log Koc:  1.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.092E+002  L/mol-sec
  Kb Half-Life at pH 8:      55.226  minutes
  Kb Half-Life at pH 7:       9.204  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.971 (BCF = 9.349)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.04  hours
    Half-Life from Model Lake :      299.9  hours   (12.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                2.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.54            436          1000       
   Water     26.2            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 731 hr

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