ChemSpider 2D Image | 1751091 | C4H6Cl2O2

1751091

  • Molecular FormulaC4H6Cl2O2
  • Average mass156.995 Da
  • Monoisotopic mass155.974487 Da
  • ChemSpider ID78668

More details:






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

1751091
17640-02-7 [RN]
2,2-Dichloropropanoate de méthyle [French] [ACD/IUPAC Name]
Dalapon-methyl
Methyl 2,2-dichloropropanoate [ACD/IUPAC Name]
Methyl 2,2-dichloropropionate
Methyl-2,2-dichlorpropanoat [German] [ACD/IUPAC Name]
MFCD00144041
Propanoic acid, 2,2-dichloro-, methyl ester [ACD/Index Name]
Propionic acid, 2,2-dichloro-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45383_RIEDEL [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      816 (estimated with error: 89) NIST Spectra mainlib_5394
      859 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 17640027; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIV. Studies of chlorinated methyl propanoates and butanoates on a non-polar capillary column, J. Chromatogr., 284, 1984, 474-477., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 17640027; Active phase: OV-101; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K.; Toth, T., Solute characterization in gas chromatography by an extension of Kovats retention index system. Dispersion and selectivity indices, J. Chromatogr., 351, 1986, 155-164.) NIST Spectra nist ri
      848 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 17640027; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIV. Studies of chlorinated methyl propanoates and butanoates on a non-polar capillary column, J. Chromatogr., 284, 1984, 474-477.) NIST Spectra nist ri
      854 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 17640027; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIV. Studies of chlorinated methyl propanoates and butanoates on a non-polar capillary column, J. Chromatogr., 284, 1984, 474-477.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      871.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Description: 6 min at 35 0C; 35 - 100 0C at 5 deg/min; 100 - 250 0C at 10 deg/min; hold 15 min at 250 0C; CAS no: 17640027; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Rosenberg, C.; Aalto, T.; Tornaeus, J.; Hesso, A.; Jappinen, P.; Vainio, H., Identification by capillary gas chromatography-mass spectrometry of volatile organohalogen compounds formed during bleaching of kraft pulp, J. Chromatogr., 552, 1991, 265-272.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 143.5±20.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 50.5±20.8 °C
Index of Refraction: 1.443
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.50
ACD/KOC (pH 5.5): 247.57
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.50
ACD/KOC (pH 7.4): 247.57
Polar Surface Area: 26 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 120.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1480
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -2.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4403
   Biowin2 (Non-Linear Model)     :   0.3612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6594
   Biowin6 (MITI Non-Linear Model):   0.4011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4852
 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):  1.24E+003 Pa (9.32 mm Hg)
  Log Koa (Koawin est  ): 4.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-009 
       Octanol/air (Koa) model:  1.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.72E-008 
       Mackay model           :  1.93E-007 
       Octanol/air (Koa) model:  1.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1428 E-12 cm3/molecule-sec
      Half-Life =    74.902 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.65
      Log Koc:  1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.805E+002  L/mol-sec
  Kb Half-Life at pH 8:      19.900  minutes
  Kb Half-Life at pH 7:       3.317  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.814 (BCF = 6.511)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.66  hours   (1.111 days)
    Half-Life from Model Lake :      395.9  hours   (16.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.73            1.8e+003     1000       
   Water     30.3            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 726 hr




                    

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