ChemSpider 2D Image | 2,2′-Thiodiethanethiol | C4H10S3

2,2′-Thiodiethanethiol

  • Molecular FormulaC4H10S3
  • Average mass154.317 Da
  • Monoisotopic mass153.994461 Da
  • ChemSpider ID69555

More details:






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

2-(2-Sulfanylethylthio)ethane-1-thiol
2,2′-Thiodiethanethiol
2,2'-Dimercaptodiethyl sulfide
2,2'-Sulfandiyldiethanthiol [German] [ACD/IUPAC Name]
2,2'-Sulfanediyldiethanethiol [ACD/IUPAC Name]
2,2'-Sulfanediyldiéthanethiol [French] [ACD/IUPAC Name]
2,2'-Thiobisethanethiol
2,2'-Thiodiethanethiol
222-671-0 [EINECS]
2-Mercaptoethyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1445994 [DBID]
OEU4AZC07S [DBID]
15005_FLUKA [DBID]
AI3-62012 [DBID]
AIDS081892 [DBID]
AIDS-081892 [DBID]
M4007_ALDRICH [DBID]
NSC 4766 [DBID]
NSC4766 [DBID]
UNII:OEU4AZC07S [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.563
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.05
ACD/KOC (pH 5.5): 318.61
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.87
ACD/KOC (pH 7.4): 315.92
Polar Surface Area: 103 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 136.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0473  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2155
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-006  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4507
   Biowin6 (MITI Non-Linear Model):   0.4475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.04 Pa (0.0453 mm Hg)
  Log Koa (Koawin est  ): 5.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-007 
       Octanol/air (Koa) model:  2.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-005 
       Mackay model           :  3.97E-005 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5432 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 0.677 (BCF = 4.757)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7303  hours   (304.3 days)
    Half-Life from Model Lake : 7.978E+004  hours   (3324 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           2.5          1000       
   Water     33.3            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.0962          3.24e+003    0          
     Persistence Time: 425 hr




                    

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