ChemSpider 2D Image | 2-thiolactic acid | C3H6O2S

2-thiolactic acid

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID56121

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

2-thiolactic acid
201-206-5 [EINECS]
2-Mercaptopropionic acid
2-Sulfanylpropanoic acid [ACD/IUPAC Name]
2-Sulfanylpropansäure [German] [ACD/IUPAC Name]
79-42-5 [RN]
Acide 2-sulfanylpropanoïque [French] [ACD/IUPAC Name]
a-Mercaptopropanoic Acid
mercaptopropionic acid
O5U6967KGF
More...

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

88880_FLUKA [DBID]
BRN 0506218 [DBID]
FEMA No. 3180 [DBID]
T31003_ALDRICH [DBID]
UN2936 [DBID]
W318000_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      915 (estimated with error: 89) NIST Spectra mainlib_292028, replib_229269, replib_288465
    • Retention Index (Linear):

      1057 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min =>50C (5min) => 6C/min => 230C (15min); CAS no: 79425; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 43, 1995, 2187-2194., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min =>50C (5min) => 6C/min =>230C (15min); CAS no: 79425; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 45, 1997, 898-906.) NIST Spectra nist ri
      2130 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min =>60C (5min) => 6C/min => 230C (15min); CAS no: 79425; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 43, 1995, 2187-2194., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min =>60C (5min) => 6C/min =>230C (15min); CAS no: 79425; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 45, 1997, 898-906.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 205.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.7±6.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.494
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 87.1±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.28  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.152e+005
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6554e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.394E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -5.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3292  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5273
   Biowin6 (MITI Non-Linear Model):   0.6262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7774
 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):  34.3 Pa (0.257 mm Hg)
  Log Koa (Koawin est  ): 6.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-008 
       Octanol/air (Koa) model:  6.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-006 
       Mackay model           :  7E-006 
       Octanol/air (Koa) model:  5.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5363 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-006 (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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+004  hours   (974.2 days)
    Half-Life from Model Lake : 2.551E+005  hours   (1.063E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.496           5.76         1000       
   Water     37.5            208          1000       
   Soil      62              416          1000       
   Sediment  0.0665          1.87e+003    0          
     Persistence Time: 303 hr




                    

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