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Search term: MF = 'C_{5}H_{7}ClO_{2}'
ChemSpider 2D Image | Ethyl 2-chloroacrylate | C5H7ClO2

Ethyl 2-chloroacrylate

  • Molecular FormulaC5H7ClO2
  • Average mass134.561 Da
  • Monoisotopic mass134.013458 Da
  • ChemSpider ID12186

More details:

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

211-693-6 [EINECS]
2-Chloroacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-chloro-, ethyl ester [ACD/Index Name]
687-46-7 [RN]
Ethyl 2-chloro-2-propenoate
Ethyl 2-chloroacrylate [ACD/IUPAC Name]
Ethyl α-chloroacrylate
Ethyl α-chloroacrylate
Ethyl-2-chloracrylat [German] [ACD/IUPAC Name]
[687-46-7] [RN]
More...

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

BRN 1745265 [DBID]
NSC 24149 [DBID]
NSC24149 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 148.7±13.0 °C at 760 mmHg
    Vapour Pressure: 4.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±3.0 kJ/mol
    Flash Point: 52.6±15.3 °C
    Index of Refraction: 1.433
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.10
    ACD/KOC (pH 5.5): 194.89
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.10
    ACD/KOC (pH 7.4): 194.89
    Polar Surface Area: 26 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 28.6±3.0 dyne/cm
    Molar Volume: 120.8±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3047
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4628.4 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 :   8.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.985E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -2.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7188
   Biowin6 (MITI Non-Linear Model):   0.7219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7926
 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):  1.28E+003 Pa (9.58 mm Hg)
  Log Koa (Koawin est  ): 4.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-009 
       Octanol/air (Koa) model:  3.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.48E-008 
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  2.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4396 E-12 cm3/molecule-sec
      Half-Life =     1.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.596 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): 1.36E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.7
      Log Koc:  1.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.214E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.834  years  
  Kb Half-Life at pH 7:      68.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.618 (BCF = 4.146)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.875  hours
    Half-Life from Model Lake :      194.1  hours   (8.087 days)

 Removal In Wastewater Treatment:
    Total removal:               6.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                4.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.13            45.2         1000       
   Water     34.9            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 319 hr

    Click to predict properties on the Chemicalize site


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