Thioglycolic acid C2H4O2S structure

Flashcard maker : Jennifer Hawkins

C2H4O2S structure
Molecular Formula C2H4O2S
Average mass 92.117 Da
Density 1.3±0.1 g/cm3
Boiling Point 225.5±0.0 °C at 760 mmHg
Flash Point 99.8±22.6 °C
Molar Refractivity 20.8±0.3 cm3
Polarizability 8.2±0.5 10-24cm3
Surface Tension 48.6±3.0 dyne/cm
Molar Volume 70.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -12 °C Alfa Aesar
      -16.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      -20 °C Oxford University Chemical Safety Data (No longer updated) More details
      -16.5 °C Jean-Claude Bradley Open Melting Point Dataset 16122, 22284
      -11 °C Jean-Claude Bradley Open Melting Point Dataset 7439
      -12 °C Alfa Aesar B20391
    • Experimental Boiling Point:

      220 °C Alfa Aesar
      120 °C Oxford University Chemical Safety Data (No longer updated) More details
      123 °C Oxford University Chemical Safety Data (No longer updated) More details
      220 °C Matrix Scientific
      220 °C Alfa Aesar B20391
      220 °C Matrix Scientific 083060
    • Experimental Flash Point:

      119 °C Alfa Aesar
      230 F (110 °C)
      NIOSH AI5950000
      112 °C Oxford University Chemical Safety Data (No longer updated) More details
      128 °C Oxford University Chemical Safety Data (No longer updated) More details
      119 °C Alfa Aesar
      119 °F (48.3333 °C)
      Alfa Aesar B20391
    • Experimental Freezing Point:

      2 F (-16.6667 °C)
      NIOSH AI5950000
    • Experimental Gravity:

      20 g/mL Merck Millipore 3843
      20 g/l Merck Millipore 3843, 822336
      1.295 g/mL Alfa Aesar B20391
      1.295 g/mL Matrix Scientific 083060
    • Experimental Refraction Index:

      1.5045 Alfa Aesar B20391
    • Experimental Solubility:

      Miscible NIOSH AI5950000
  • Miscellaneous
    • Appearance:

      Colorless liquid with a strong, disagreeable odor characteristic of mercaptans. [Note: Olfactory fatigue may occur after short exposures.] NIOSH AI5950000
      colourless liquid with a strong and unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details
      colourless to pale yellow liquid with a very unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Readily oxidized by air. Combustible. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Incompatible with strong oxidising agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 114 mg kg-1, IPR-MUS LD50 138 mg kg-1, ORL-MUS LD50 242 mg kg-1, IVN-RBT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
      ORL-RAT LD50 250 mg kg-1, ORL-MUS LD50 250 mg kg-1, ORL-RBT LD50 126 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-34 Alfa Aesar B20391
      25-27/28-45 Alfa Aesar B20391
      8 Alfa Aesar B20391
      AIR SENSITIVE, CORROSIVE Matrix Scientific 083060
      Danger Alfa Aesar B20391
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar B20391
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar B20391
      H301-H311-H331-H314 Alfa Aesar B20391
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar B20391
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      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 AI5950000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AI5950000
    • Symptoms:

      Irritation eyes, skin, nose, throat; lacrimation (discharge of tears), corneal damage; skin burns, blisters; in animals: lassitude (weakness, exhaustion); gasping respirations; convulsions NIOSH AI5950000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AI5950000
    • Incompatibility:

      Air, strong oxidizers, bases, active metals (e.g., sodium potassium, magnesium, calcium) [Note: Readily oxidized by air.] NIOSH AI5950000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH AI5950000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (4 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH AI5950000
  • Gas Chromatography
    • Retention Index (Kovats):

      880 (estimated with error: 89) NIST Spectra mainlib_290605, replib_781, replib_288364

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

Density: 1.3±0.1 g/cm3
Boiling Point: 225.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.9±6.0 kJ/mol
Flash Point: 99.8±22.6 °C
Index of Refraction: 1.503
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 70.2±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) = 0.03
 Log Kow (Exper. database match) = 0.09
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 197.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods)
 MP (exp database): -16.5 deg C
 BP (exp database): 123 @ 29 mm Hg deg C
 VP (exp database): 8.68E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.558e+005
 log Kow used: 0.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.952e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.966E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.09 (exp database)
 Log Kaw used: -6.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.191
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7764
 Biowin2 (Non-Linear Model) : 0.9124
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3602 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1004 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6687
 Biowin6 (MITI Non-Linear Model): 0.8070
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0488
 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): 11.6 Pa (0.0868 mm Hg)
 Log Koa (Koawin est ): 6.191
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.59E-007 
 Octanol/air (Koa) model: 3.81E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.36E-006 
 Mackay model : 2.07E-005 
 Octanol/air (Koa) model: 3.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.4839 E-12 cm3/molecule-sec
 Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.335 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.201
 Log Koc: 0.079 

 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: 0.09 (expkow database)

 Volatilization from Water:
 Henry LC: 1.94E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.897E+004 hours (1207 days)
 Half-Life from Model Lake : 3.161E+005 hours (1.317E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.443 6.67 1000 
 Water 37.1 208 1000 
 Soil 62.4 416 1000 
 Sediment 0.0649 1.87e+003 0 
 Persistence Time: 317 hr




 

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