ChemSpider 2D Image | 2,2′-Dithiodiethanol | C4H10O2S2

2,2′-Dithiodiethanol

  • Molecular FormulaC4H10O2S2
  • Average mass154.251 Da
  • Monoisotopic mass154.012222 Da
  • ChemSpider ID15117

More details:






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

1892-29-1 [RN]
2,2′-Dithiodiethanol
2,2'-Disulfandiyldiethanol [German] [ACD/IUPAC Name]
2,2'-Disulfanediyldiethanol [ACD/IUPAC Name]
2,2'-Disulfanediyldiéthanol [French] [ACD/IUPAC Name]
2,2'-DITHIODIETHANOL
217-576-6 [EINECS]
2-Hydroxyethyl disulfide
bis(2-hydroxyethanol)disulfide
More...

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

45543L74BS [DBID]
380474_ALDRICH [DBID]
43766_FLUKA [DBID]
BRN 1735851 [DBID]
CHEBI:32887 [DBID]
NSC 33920 [DBID]
NSC33920 [DBID]
UNII:45543L74BS [DBID]
UNII-45543L74BS [DBID]
USAF TH-9 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, acid chlorides, acid anhydrides Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 173 mg kg-1, IPR-MUS LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      25-41 Alfa Aesar L11800
      26-36/39-45-60 Alfa Aesar L11800
      6.1 Alfa Aesar L11800
      Danger Alfa Aesar L11800
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L11800
      H301-H318 Alfa Aesar L11800
      P280-P301+P310-P305+P351+P338-P310-P405-P501a Alfa Aesar L11800
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L11800
  • Gas Chromatography
    • Retention Index (Kovats):

      1406 (estimated with error: 89) NIST Spectra mainlib_236015, replib_289550
    • Retention Index (Linear):

      1425 (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: 1892291; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 306.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.4±6.0 kJ/mol
Flash Point: 149.3±22.4 °C
Index of Refraction: 1.590
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.43
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.43
Polar Surface Area: 91 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 117.5±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-005  (Modified Grain method)
    MP  (exp database):  25-27 deg C
    BP  (exp database):  158-163 @ 3.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.78e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.337e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9916
   Biowin2 (Non-Linear Model)     :   0.9550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7732
   Biowin6 (MITI Non-Linear Model):   0.8580
 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):  0.0128 Pa (9.59E-005 mm Hg)
  Log Koa (Koawin est  ): 7.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  4.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0084 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.000359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.2433 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+005  hours   (1.059E+004 days)
    Half-Life from Model Lake : 2.774E+006  hours   (1.156E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.045           1.02         1000       
   Water     40.7            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0759          3.24e+003    0          
     Persistence Time: 483 hr




                    

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