ChemSpider 2D Image | 2-(1,1-Dioxidotetrahydro-3-thiophenyl)ethanethiol | C6H12O2S2

2-(1,1-Dioxidotetrahydro-3-thiophenyl)ethanethiol

  • Molecular FormulaC6H12O2S2
  • Average mass180.288 Da
  • Monoisotopic mass180.027863 Da
  • ChemSpider ID19308323

More details:

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

2-(1,1-Dioxidotetrahydro-3-thiophenyl)ethanethiol [ACD/IUPAC Name]
2-(1,1-Dioxidotetrahydro-3-thiophenyl)ethanthiol [German] [ACD/IUPAC Name]
2-(1,1-Dioxydotétrahydro-3-thiophényl)éthanethiol [French] [ACD/IUPAC Name]
3-Thiopheneethanethiol, tetrahydro-, 1,1-dioxide [ACD/Index Name]
1368690-62-3 [RN]
3-(2-sulfanylethyl)-1λ6-thiolane-1,1-dione
MFCD21876221

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 369.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 177.5±20.4 °C
Index of Refraction: 1.517
Molar Refractivity: 44.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.47
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.40
Polar Surface Area: 81 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 146.9±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00335 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):  1.633e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9636.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -4.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.2245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5675
 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):  0.447 Pa (0.00335 mm Hg)
  Log Koa (Koawin est  ): 5.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-006 
       Octanol/air (Koa) model:  8.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  6.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5585 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.6
      Log Koc:  2.096 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2596  hours   (108.2 days)
    Half-Life from Model Lake : 2.843E+004  hours   (1185 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.576           4.46         1000       
   Water     45.6            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 357 hr

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