ChemSpider 2D Image | 2-Chloroacrylate | C3H2ClO2

2-Chloroacrylate

  • Molecular FormulaC3H2ClO2
  • Average mass105.500 Da
  • Monoisotopic mass104.974884 Da
  • ChemSpider ID5361404
  • Charge - Charge


More details:






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

2-Chloracrylat [German] [ACD/IUPAC Name]
2-Chloroacrylate [ACD/IUPAC Name]
2-Chloroacrylate [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-chloro-, ion(1-) [ACD/Index Name]
2-chloroprop-2-enoate
598-79-8 [RN]
chloroacrylate
α-chloroacrylate

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

ZINC01627212 [DBID]

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

Density:
Boiling Point: 197.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 73.1±19.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.584  (Modified Grain method)
    MP  (exp database):  66 deg C
    Subcooled liquid VP: 1.42 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.421e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.5712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1552  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5899
   Biowin6 (MITI Non-Linear Model):   0.5008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8612
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 6.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  2.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  1.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2979 E-12 cm3/molecule-sec
      Half-Life =     2.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.864 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): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2906  hours   (121.1 days)
    Half-Life from Model Lake : 3.179E+004  hours   (1325 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            56.7         1000       
   Water     39.5            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 450 hr




                    

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