ChemSpider 2D Image | Methyl 2-chloroacrylate | C4H5ClO2

Methyl 2-chloroacrylate

  • Molecular FormulaC4H5ClO2
  • Average mass120.534 Da
  • Monoisotopic mass119.997810 Da
  • ChemSpider ID6407

More details:






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

2-Chloroacrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-chloro-, methyl ester [ACD/Index Name]
2-Propenoic acid, 2-chloro-, methyl ester (9CI)
80-63-7 [RN]
Methyl 2-chloroacrylate [ACD/IUPAC Name]
methyl 2-chloroprop-2-enoate
METHYL 2-CHLOROPROPENOATE
Methyl α-chloroacrylate
Methyl-2-chloracrylat [German] [ACD/IUPAC Name]
201-298-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1421536 [DBID]
HSDB 5238 [DBID]
NSC 32608 [DBID]
NSC32608 [DBID]
ZINC01664994 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      730 (estimated with error: 89) NIST Spectra mainlib_341378, replib_73686, replib_288600
      748 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 80637; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIII. Capillary column studies of chlorinated methyl propenoates, J. Chromatogr., 268, 1983, 511-514.) NIST Spectra nist ri
      1226 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 80637; Active phase: OV-351; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIII. Capillary column studies of chlorinated methyl propenoates, J. Chromatogr., 268, 1983, 511-514., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 80637; Active phase: OV-351; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIII. Capillary column studies of chlorinated methyl propenoates, J. Chromatogr., 268, 1983, 511-514.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      766 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 80637; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 80637; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXI. Capillary column studies of trihalogenated methyl propanoates and butanoates formed in the halogenations of monochlorinated methyl propenoates and 2-butenoates, J. Chromatogr., 285, 1984, 115-126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; CAS no: 80637; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XV. Gas chromatographic separation of methyl esters of chlorinated propenoic acids on SE-30 and OV-351 quartz capillary columns, J. Chromatogr., 257, 1983, 122-126.) NIST Spectra nist ri
      748 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 80637; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XV. Gas chromatographic separation of methyl esters of chlorinated propenoic acids on SE-30 and OV-351 quartz capillary columns, J. Chromatogr., 257, 1983, 122-126.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 124.6±13.0 °C at 760 mmHg
Vapour Pressure: 12.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 39.7±15.3 °C
Index of Refraction: 1.427
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 130.35
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 130.35
Polar Surface Area: 26 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 104.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  52 @ 51 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9071
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14277 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -2.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7112
   Biowin6 (MITI Non-Linear Model):   0.7170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7667
 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):  3.65E+003 Pa (27.4 mm Hg)
  Log Koa (Koawin est  ): 3.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-010 
       Octanol/air (Koa) model:  1.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-008 
       Mackay model           :  6.57E-008 
       Octanol/air (Koa) model:  1.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9955 E-12 cm3/molecule-sec
      Half-Life =     2.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.14
      Log Koc:  1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.239 (BCF = 1.736)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.79  hours
    Half-Life from Model Lake :      209.7  hours   (8.739 days)

 Removal In Wastewater Treatment:
    Total removal:               5.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                3.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.72            60.7         1000       
   Water     41.1            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 299 hr




                    

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