ChemSpider 2D Image | 2,2'-Sulfonyldiethanethiol | C4H10O2S3

2,2'-Sulfonyldiethanethiol

  • Molecular FormulaC4H10O2S3
  • Average mass186.316 Da
  • Monoisotopic mass185.984283 Da
  • ChemSpider ID2017209

More details:



Featured data source



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

145626-87-5 [RN]
2,2'-Sulfonyldiethanethiol [ACD/IUPAC Name]
2,2'-Sulfonyldiéthanethiol [French] [ACD/IUPAC Name]
2,2'-Sulfonyldiethanthiol [German] [ACD/IUPAC Name]
bis-(2-Mercaptoethyl) sulfone
Bis(2-mercaptoethyl)sulfone
Ethanethiol, 2,2'-sulfonylbis- [ACD/Index Name]
1,2,5-TRITHIEPANE,5,5-DIOXIDE
2-(2-mercaptoethylsulfonyl)ethanethiol
2-(2-sulfanylethanesulfonyl)ethane-1-thiol
More...

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

296JAR8KSL [DBID]
UNII:296JAR8KSL [DBID]
UNII-296JAR8KSL [DBID]
ZINC04293857 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.0±23.7 °C
Index of Refraction: 1.540
Molar Refractivity: 45.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 61.05
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.28
Polar Surface Area: 120 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 143.7±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000435  (Modified Grain method)
    Subcooled liquid VP: 0.0013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.156e+004
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3556
   Biowin6 (MITI Non-Linear Model):   0.2433
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 6.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8432 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.13
      Log Koc:  1.820 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.749E+004  hours   (2396 days)
    Half-Life from Model Lake : 6.273E+005  hours   (2.614E+004 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       0.169           2.55         1000       
   Water     42.9            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 439 hr




                    

Click to predict properties on the Chemicalize site






Advertisement