ChemSpider 2D Image | Methyl thioglycolate | C3H6O2S

Methyl thioglycolate

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID16019

More details:






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

Methyl thioglycolate
219-121-7 [EINECS]
2365-48-2 [RN]
Acetic acid, 2-mercapto-, methyl ester [ACD/Index Name]
AI7350000
Methyl mercaptoacetate
Methyl sulfanylacetate [ACD/IUPAC Name]
Methyl-sulfanylacetat [German] [ACD/IUPAC Name]
MFCD00004873 [MDL number]
O1608LA9EL
More...

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

108995_ALDRICH [DBID]
BRN 0506259 [DBID]
HSDB 2705 [DBID]
NCGC00090993-01 [DBID]
NSC 75117 [DBID]
NSC75117 [DBID]
USAF EK-7119 [DBID]
ZINC03860880 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45-60 Alfa Aesar L03783
      23-26-36/37-45 Alfa Aesar L03783
      25-36/37/38 Alfa Aesar L03783
      3 Alfa Aesar L03783
      Danger Alfa Aesar L03783
      Danger Biosynth Q-201384
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar L03783
      Flammable/Toxic/Harmful/Irritant/Stench/Air Sensitive/Moisture Sensitive/Store under Argon SynQuest 6161-1-X3, 74467
      GHS02; GHS06 Biosynth Q-201384
      H226; H301; H315; H319; H332; H335 Biosynth Q-201384
      H301-H226-H315-H319-H335 Alfa Aesar L03783
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L03783
      P261; P301+P310; P305+P351+P338 Biosynth Q-201384
  • Gas Chromatography
    • Retention Index (Kovats):

      790 (estimated with error: 89) NIST Spectra mainlib_234997, replib_71198, replib_249783
      791 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 2365482; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      802 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2365482; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1346 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2365482; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 151.9±0.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 35.0±7.8 °C
Index of Refraction: 1.449
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.45
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 57.55
Polar Surface Area: 65 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 95.6±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  148 deg C
    VP  (exp database):  3.00E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.007e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -3.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7899
   Biowin6 (MITI Non-Linear Model):   0.9135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 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):  400 Pa (3 mm Hg)
  Log Koa (Koawin est  ): 3.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-009 
       Octanol/air (Koa) model:  2.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-007 
       Mackay model           :  6E-007 
       Octanol/air (Koa) model:  1.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9760 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      98.03  hours   (4.084 days)
    Half-Life from Model Lake :       1156  hours   (48.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             7.34         1000       
   Water     47.4            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 330 hr




                    

Click to predict properties on the Chemicalize site






Advertisement