ChemSpider 2D Image | thiodiglycol | C4H10O2S

thiodiglycol

  • Molecular FormulaC4H10O2S
  • Average mass122.186 Da
  • Monoisotopic mass122.040154 Da
  • ChemSpider ID13881956

More details:



Featured data source



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

2,2'-Sulfandiyldiethanol [German] [ACD/IUPAC Name]
2,2'-Sulfanediyldiethanol [ACD/IUPAC Name]
2,2'-Sulfanediyldiéthanol [French] [ACD/IUPAC Name]
2,2'-Thiodiethanol
Ethanol, 2,2'-thiobis- [ACD/Index Name]
thiodiglycol [INN] [Wiki]
111-48-8 [RN]
2-(2-hydroxyethylsulfanyl)ethanol
2-(2-hydroxyethylthio)ethan-1-ol
2-(2-hydroxyethylthio)ethanol
More...

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

166782_ALDRICH [DBID]
88559_FLUKA [DBID]
NSC 6289 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with characteristic odour. Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents.Reacts with a wide variety of compounds. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6610 mg kg-1, SCU-RAT LD50 4000 mg kg-1, IVN-RBT LD50 3000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      2 Alfa Aesar A17002
      36 Alfa Aesar A17002
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17002
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes Alfa Aesar A17002
    • Drug Status:

      INN Microsource [01503325]
    • Compound Source:

      synthetic Microsource [01503325]
  • Gas Chromatography
    • Retention Index (Kovats):

      1155 (estimated with error: 89) NIST Spectra mainlib_229583, replib_62123, replib_273417, replib_289549
      1133 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 111488; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1140 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 140 C; CAS no: 111488; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2351.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 111488; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2382 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 190 C; CAS no: 111488; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2393 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 210 C; CAS no: 111488; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1131 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111488; Active phase: DB-1; Data type: Normal alkane RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      1184 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111488; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997.) NIST Spectra nist ri
    • Retention Index (Linear):

      1131 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 111488; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 111488; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 436, 1988, 399-411.) NIST Spectra nist ri
      1130.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 111488; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      1184 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 111488; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri
      1181.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 111488; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 436, 1988, 399-411., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 111488; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      2422.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 111488; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) 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: 282.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 139.5±19.1 °C
Index of Refraction: 1.523
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.25
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.25
Polar Surface Area: 66 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 103.5±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) =  -0.62
    Log Kow (Exper. database match) =  -0.63
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000242  (Modified Grain method)
    MP  (exp database):  -10.2 deg C
    BP  (exp database):  282 deg C
    VP  (exp database):  3.23E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.4e+005
       log Kow used: -0.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-009  atm-m3/mole
   Group Method:   2.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (exp database)
  Log Kaw used:  -7.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0068
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8686
   Biowin6 (MITI Non-Linear Model):   0.9385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2056
 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):  0.431 Pa (0.00323 mm Hg)
  Log Koa (Koawin est  ): 6.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-006 
       Octanol/air (Koa) model:  7.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  6.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9433 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.498E+005  hours   (1.458E+004 days)
    Half-Life from Model Lake : 3.816E+006  hours   (1.59E+005 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       0.0421          9.19         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 566 hr




                    

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