ChemSpider 2D Image | trichloroacrylic acid | C3HCl3O2

trichloroacrylic acid

  • Molecular FormulaC3HCl3O2
  • Average mass175.398 Da
  • Monoisotopic mass173.904205 Da
  • ChemSpider ID10289059

More details:

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

2,3,3-Trichloracrylsäure [German] [ACD/IUPAC Name]
2,3,3-TRICHLORO-2-PROPENOIC ACID
2,3,3-Trichloroacrylic acid [ACD/IUPAC Name]
2,3,3-trichloroprop-2-enoic acid
2257-35-4 [RN]
2-Propenoic acid, 2,3,3-trichloro- [ACD/Index Name]
2-Propenoic acid,2,3,3-trichloro-
Acide 2,3,3-trichloroacrylique [French] [ACD/IUPAC Name]
MFCD00015455 [MDL number]
trichloroacrylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar A12299
      34 Alfa Aesar A12299
      8 Alfa Aesar A12299
      Danger Alfa Aesar A12299
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12299
      H314 Alfa Aesar A12299
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A12299

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

Density: 1.8±0.1 g/cm3
Boiling Point: 222.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.5±6.0 kJ/mol
Flash Point: 79.0±25.9 °C
Index of Refraction: 1.549
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 100.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0362  (Modified Grain method)
    MP  (exp database):  76 deg C
    BP  (exp database):  222 deg C
    Subcooled liquid VP: 0.11 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):  4314
       log Kow used: 1.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2941.7 mg/L
    Wat Sol (Exper. database match) =  60000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4026
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9789
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 7.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  3.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8765 E-12 cm3/molecule-sec
      Half-Life =    12.202 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000512 E-17 cm3/molecule-sec
      Half-Life =  2239.432 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.778
      Log Koc:  0.762 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7181  hours   (299.2 days)
    Half-Life from Model Lake : 7.845E+004  hours   (3269 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.883           291          1000       
   Water     29.3            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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