ChemSpider 2D Image | Thioglycolic acid | C2H4O2S

Thioglycolic acid

  • Molecular FormulaC2H4O2S
  • Average mass92.117 Da
  • Monoisotopic mass91.993202 Da
  • ChemSpider ID1101

More details:



Featured data source



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

200-677-4 [EINECS]
2-Mercaptoacetic acid
2-mercaptoethanoic acid
2-thioglycolic acid
68-11-1 [RN]
7857H94KHM
Acetic acid, 2-mercapto- [ACD/Index Name]
acetic acid, mercapto-
acetyl mercaptan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

528056_ALDRICH [DBID]
88652_FLUKA [DBID]
AI3-24151 [DBID]
AIDS018222 [DBID]
AIDS-018222 [DBID]
BRN 0506166 [DBID]
C02086 [DBID]
CBM [DBID]
CCRIS 4873 [DBID]
CHEBI:30065 [DBID]
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  • Experimental Physico-chemical Properties
  • 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      colourless liquid with a strong and unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details
      colourless to pale yellow liquid with a very unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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IPR-MUS LD50 138 mg kg-1, ORL-MUS LD50 242 mg kg-1, IVN-RBT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
      ORL-RAT LD50 250 mg kg-1, ORL-MUS LD50 250 mg kg-1, ORL-RBT LD50 126 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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

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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