ChemSpider 2D Image | 1,1-Ethanedithiol | C2H6S2

1,1-Ethanedithiol

  • Molecular FormulaC2H6S2
  • Average mass94.199 Da
  • Monoisotopic mass93.991089 Da
  • ChemSpider ID31030

More details:






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

1,1-Ethandithiol [German] [ACD/IUPAC Name]
1,1-Ethanedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,1-Éthanedithiol [French] [ACD/IUPAC Name]
Ethan-1,1-dithiol
Ethane-1,1-dithiol
SHY1&SH [WLN]
(methyldithio)methane
26914-40-9 [RN]
69382-62-3 [RN]
ethanedithiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 120.3±23.0 °C at 760 mmHg
Vapour Pressure: 18.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 30.4±17.9 °C
Index of Refraction: 1.513
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.36
ACD/KOC (pH 5.5): 145.23
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.19
ACD/KOC (pH 7.4): 141.97
Polar Surface Area: 78 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 90.0±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.297e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3972.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3817
   Biowin6 (MITI Non-Linear Model):   0.4320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  1.39E+003 Pa (10.4 mm Hg)
  Log Koa (Koawin est  ): 3.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-009 
       Octanol/air (Koa) model:  6.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-008 
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  5.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.1969 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 0.176 (BCF = 1.499)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.61  hours
    Half-Life from Model Lake :      142.6  hours   (5.941 days)

 Removal In Wastewater Treatment:
    Total removal:               7.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                5.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.499           1.4          1000       
   Water     47              360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0972          3.24e+003    0          
     Persistence Time: 227 hr




                    

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