Dichloroacetic acid C2H2Cl2O2 structure

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C2H2Cl2O2 structure
Molecular Formula C2H2Cl2O2
Average mass 128.942 Da
Density 1.6±0.1 g/cm3
Boiling Point 194.0±0.0 °C at 760 mmHg
Flash Point 75.6±21.8 °C
Molar Refractivity 22.5±0.3 cm3
Polarizability 8.9±0.5 10-24cm3
Surface Tension 47.1±3.0 dyne/cm
Molar Volume 79.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      9-11 °C Alfa Aesar
      9.7 °C Oxford University Chemical Safety Data (No longer updated) More details
      9.7 °C Jean-Claude Bradley Open Melting Point Dataset 15713
      11 °C Jean-Claude Bradley Open Melting Point Dataset 28028, 28029, 28030, 28031, 28032, 28033, 28034, 28035, 28036, 28037, 28038
      13.5 °C Jean-Claude Bradley Open Melting Point Dataset 26379, 28028, 28029, 28030, 28031, 28032, 28033, 28034, 28035, 28036, 28037, 28038
      -4 °C Jean-Claude Bradley Open Melting Point Dataset 28028, 28029, 28030, 28031, 28032, 28033, 28034, 28035, 28036, 28037, 28038
      9.8 °C Jean-Claude Bradley Open Melting Point Dataset 28028, 28029, 28030, 28031, 28032, 28033, 28034, 28035, 28036, 28037, 28038
      10 °C Jean-Claude Bradley Open Melting Point Dataset 28028, 28029, 28030, 28031, 28032, 28033, 28034, 28035, 28036, 28037, 28038, 6805
      9-11 °C Alfa Aesar A14740, 31249
      9-11 °C (Literature) LabNetwork LN00197210
    • Experimental Boiling Point:

      192-194 °C Alfa Aesar
      194 °C Alfa Aesar
      194 °C Oxford University Chemical Safety Data (No longer updated) More details
      192-194 °C Alfa Aesar A14740
      194 °C Alfa Aesar 31249
      194 °C Oakwood 095059
      194 °C LabNetwork LN00197210
    • Experimental LogP:

      0.542 Vitas-M STL146561
    • Experimental Flash Point:

      13 °C TCI D0308
      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A14740, 31249
      113 °C Oakwood 095059
      170 °C LabNetwork LN00197210
    • Experimental Gravity:

      20 g/mL Merck Millipore 1105
      20 g/l Merck Millipore 1105, 803541
      1.564 g/mL Alfa Aesar A14740, 31249
      1.563 g/mL Oakwood 095059
    • Experimental Refraction Index:

      1.4663 Alfa Aesar A14740, 31249
  • Miscellaneous
    • Appearance:

      colourless liquid with a pungent odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. Reacts with water. Protect from moisture. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2820 mg kg-1 , ORL-MUS LD50 5520 mg kg-1 , SKN-RBT LD50 510 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-45-61 Alfa Aesar 31249, A14740
      35-50 Alfa Aesar 31249, A14740
      8 Alfa Aesar 31249, A14740
      Danger Alfa Aesar 31249, A14740
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 31249, A14740
      H314-H400 Alfa Aesar 31249, A14740
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 31249, A14740
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      922 (estimated with error: 89) NIST Spectra mainlib_228974, replib_133654, replib_164066

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

Density: 1.6±0.1 g/cm3
Boiling Point: 194.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 75.6±21.8 °C
Index of Refraction: 1.480
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 79.3±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) = 0.52
 Log Kow (Exper. database match) = 0.92
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00667 (Modified Grain method)
 MP (exp database): 198 dec deg C
 BP (exp database): 194 deg C
 VP (exp database): 1.79E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 9.2 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.776e+004
 log Kow used: 0.92 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7383e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.80E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.52E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.997E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.92 (exp database)
 Log Kaw used: -4.842 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.762
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5361
 Biowin2 (Non-Linear Model) : 0.1318
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9325 (weeks )
 Biowin4 (Primary Survey Model) : 3.8461 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4612
 Biowin6 (MITI Non-Linear Model): 0.1915
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8277
 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): 1.23E+003 Pa (9.2 mm Hg)
 Log Koa (Koawin est ): 5.762
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.45E-009 
 Octanol/air (Koa) model: 1.42E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.83E-008 
 Mackay model : 1.96E-007 
 Octanol/air (Koa) model: 1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7301 E-12 cm3/molecule-sec
 Half-Life = 14.650 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.42E-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: 0.92 (expkow database)

 Volatilization from Water:
 Henry LC: 3.52E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1890 hours (78.74 days)
 Half-Life from Model Lake : 2.071E+004 hours (863 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.95 352 1000 
 Water 39 360 1000 
 Soil 57 720 1000 
 Sediment 0.0769 3.24e+003 0 
 Persistence Time: 463 hr




 

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