ChemSpider 2D Image | Isopentyl dichloroacetate | C7H12Cl2O2

Isopentyl dichloroacetate

  • Molecular FormulaC7H12Cl2O2
  • Average mass199.075 Da
  • Monoisotopic mass198.021439 Da
  • ChemSpider ID125410

More details:






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

3-Methylbutyl dichloroacetate [ACD/IUPAC Name]
3-Methylbutyl-dichloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2,2-dichloro-, 3-methylbutyl ester [ACD/Index Name]
Dichloroacétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
Dichloroacetic acid 3-methylbutyl ester
Isopentyl dichloroacetate
37587-83-0 [RN]
3-METHYLBUTYL 2,2-DICHLOROACETATE
Acetic acid, dichloro, 3-methylbutyl ester
Dichloroacetic acid, 3-methylbutyl ester

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1166 (estimated with error: 89) NIST Spectra mainlib_282436
      1129.6 (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: 37587830; 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):

      1133 (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: 37587830; 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
      1567 (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: 37587830; 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: 210.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 75.8±20.8 °C
Index of Refraction: 1.449
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.26
ACD/KOC (pH 5.5): 880.62
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.26
ACD/KOC (pH 7.4): 880.62
Polar Surface Area: 26 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 171.1±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.199  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  219.4
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.376E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6042
   Biowin2 (Non-Linear Model)     :   0.6355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4641
   Biowin6 (MITI Non-Linear Model):   0.2050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5398
 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):  24.4 Pa (0.183 mm Hg)
  Log Koa (Koawin est  ): 5.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  4.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-006 
       Mackay model           :  9.84E-006 
       Octanol/air (Koa) model:  3.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1397 E-12 cm3/molecule-sec
      Half-Life =     2.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.32
      Log Koc:  1.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.653E+002  L/mol-sec
  Kb Half-Life at pH 8:      24.828  minutes
  Kb Half-Life at pH 7:       4.138  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.378 (BCF = 23.87)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.66  hours
    Half-Life from Model Lake :      267.3  hours   (11.14 days)

 Removal In Wastewater Treatment:
    Total removal:               7.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                3.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            49.9         1000       
   Water     18.8            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 858 hr




                    

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