Trichloroacetic acid C2HCl3O2 structure

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C2HCl3O2 structure
Molecular Formula C2HCl3O2
Average mass 163.387 Da
Density 1.8±0.1 g/cm3
Boiling Point 196.5±0.0 °C at 760 mmHg
Flash Point 66.3±25.9 °C
Molar Refractivity 27.4±0.3 cm3
Polarizability 10.9±0.5 10-24cm3
Surface Tension 53.1±3.0 dyne/cm
Molar Volume 90.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      52-58 °C SynQuest
      58 °C TCI T0369
      54-58 °C Alfa Aesar
      57 °C Oxford University Chemical Safety Data (No longer updated) More details
      57 °C Jean-Claude Bradley Open Melting Point Dataset 16166
      57.5 °C Jean-Claude Bradley Open Melting Point Dataset 26380, 28611
      56 °C Jean-Claude Bradley Open Melting Point Dataset 8607
      54-58 °C Alfa Aesar A11156, 22156
      52-58 °C SynQuest 61920, 2121-5-X0
      54-58 °C Oakwood 005004
      54-58 °C LabNetwork LN00223783
    • Experimental Boiling Point:

      196 °C Alfa Aesar
      388 F (197.7778 °C)
      NIOSH AJ7875000
      196 °C Oxford University Chemical Safety Data (No longer updated) More details
      196 °C Alfa Aesar A11156, 22156
      196 °C SynQuest 61920, 2121-5-X0
      196 °C LabNetwork LN00223783
    • Experimental LogP:

      1.669 Vitas-M STL163550
    • Experimental Flash Point:

      113 °C SynQuest 61920, 2121-5-X0
      113 °C Oakwood 005004
      196 °C LabNetwork LN00223783
    • Experimental Gravity:

      1.629 g/mL Alfa Aesar A11156, 22156
      1.62 g/mL SynQuest 2121-5-X0
      1.629 g/mL Oakwood 005004
      1.629 g/l Fluorochem 005004
    • Experimental Solubility:

      Miscible NIOSH AJ7875000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      58 °C TCI
      58 °C TCI T0369
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline solid with a sharp, pungent odor. NIOSH AJ7875000
      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Incompatible with water, strong bases. Note thatthe Merck Index states that this material is hydrolytically unstable in aqueoussolution below 30% by weight. Decompositi
      on products include carbon monoxide and carbon dioxide.The generation of these gases in a sealed container may lead to a pressure rise sufficient tocause the container to explode. Solutions of trichlo
      roacetic acid at concentrations below30% should therefore not be stored for long periods, but disposed of immediately after use.May react violently with copper and DMSO. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5000 mg kg-1, SCU-MUS LD50 270 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-36/37/39-45-60-61 Alfa Aesar 22156, A11156
      35-50/53 Alfa Aesar 22156, A11156
      8 Alfa Aesar 22156, A11156
      Danger Alfa Aesar 22156, A11156
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar 22156, A11156
      dangerous for environment/Corrosive/Hygroscopic/Store under Argon SynQuest 2121-5-X0, 61920
      H314-H400-H410 Alfa Aesar 22156, A11156
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 22156, A11156
      R34R50/53 SynQuest 2121-5-X0, 61920
      S13,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 2121-5-X0, 61920
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AJ7875000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AJ7875000
    • Symptoms:

      Irritation eyes, skin, nose, throat, respiratory system; cough, dyspnea (breathing difficulty), delayed pulmonary edema; eye, skin burns; dermatitis; salivation, vomiting, diarrhea NIOSH AJ7875000
    • Target Organs:

      Eyes, skin, respiratory system, gastrointestinal tract NIOSH AJ7875000
    • Incompatibility:

      Moisture, iron, zinc, aluminum, strong oxidizers [Note: Decomposes on heating to form phosgene & hydrogen chloride. Corrosive to metals.] NIOSH AJ7875000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH AJ7875000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (7 mg/m 3 ) OSHA PEL ?: none NIOSH AJ7875000
  • Gas Chromatography
    • Retention Index (Kovats):

      964 (estimated with error: 89) NIST Spectra mainlib_154630, replib_249021
    • Retention Index (Normal Alkane):

      1390 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76039; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 196.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.7±6.0 kJ/mol
Flash Point: 66.3±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 90.4±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) = 1.44
 Log Kow (Exper. database match) = 1.33
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 26.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.196 (Modified Grain method)
 MP (exp database): 57.5 deg C
 BP (exp database): 196.5 deg C
 VP (exp database): 6.00E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.126 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): 1.199e+004
 log Kow used: 1.33 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.4e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 53701 mg/L
 Wat Sol (Exper. database match) = 44000.00
 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 : 2.39E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.35E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.514E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.33 (exp database)
 Log Kaw used: -6.258 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.588
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2244
 Biowin2 (Non-Linear Model) : 0.0026
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4710 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4781
 Biowin6 (MITI Non-Linear Model): 0.0708
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6447
 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): 16.8 Pa (0.126 mm Hg)
 Log Koa (Koawin est ): 7.588
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.79E-007 
 Octanol/air (Koa) model: 9.51E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.45E-006 
 Mackay model : 1.43E-005 
 Octanol/air (Koa) model: 0.00076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec
 Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.738
 Log Koc: 0.437 

 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: 1.33 (expkow database)

 Volatilization from Water:
 Henry LC: 1.35E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.544E+004 hours (2310 days)
 Half-Life from Model Lake : 6.049E+005 hours (2.52E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.16 494 1000 
 Water 36.3 900 1000 
 Soil 63.5 1.8e+003 1000 
 Sediment 0.0845 8.1e+003 0 
 Persistence Time: 1.1e+003 hr




 

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