ChemSpider 2D Image | Butyl 2,3-dichloropropanoate | C7H12Cl2O2

Butyl 2,3-dichloropropanoate

  • Molecular FormulaC7H12Cl2O2
  • Average mass199.075 Da
  • Monoisotopic mass198.021439 Da
  • ChemSpider ID455749

More details:






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

2,3-Dichloropropanoate de butyle [French] [ACD/IUPAC Name]
276-787-1 [EINECS]
72726-18-2 [RN]
Butyl 2,3-dichloropropanoate [ACD/IUPAC Name]
Butyl-2,3-dichlorpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,3-dichloro-, butyl ester [ACD/Index Name]
butyl 2,3-dichloropropionate
Butyl2,3-dichloropropionate

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1184 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 100 C; CAS no: 72726182; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      1669 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 100 C; CAS no: 72726182; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) 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: 233.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 90.3±20.8 °C
Index of Refraction: 1.450
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.19
ACD/KOC (pH 5.5): 573.96
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.19
ACD/KOC (pH 7.4): 573.96
Polar Surface Area: 26 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 170.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0651  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.9
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.22 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]:  8.980E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6132
   Biowin6 (MITI Non-Linear Model):   0.3975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5194
 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):  8.23 Pa (0.0617 mm Hg)
  Log Koa (Koawin est  ): 5.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-007 
       Octanol/air (Koa) model:  5.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.92E-005 
       Octanol/air (Koa) model:  4.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0880 E-12 cm3/molecule-sec
      Half-Life =     2.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.986E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.013  days   
  Kb Half-Life at pH 7:      20.127  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.434 (BCF = 27.19)
       log Kow used: 2.77 (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:               7.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.95  percent
    Total to Air:                3.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.3             62.8         1000       
   Water     23.3            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.256           3.24e+003    0          
     Persistence Time: 438 hr




                    

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