ChemSpider 2D Image | Thiepane | C6H12S

Thiepane

  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID70858

More details:






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

225-279-8 [EINECS]
4753-80-4 [RN]
Hexamethylene sulfide
Thiepan [German] [ACD/IUPAC Name]
Thiepane [ACD/Index Name] [ACD/IUPAC Name]
Thiépane [French] [ACD/IUPAC Name]
0P85C3FTE3
Hexahydrothiepin
MFCD00014119
Thiacycloheptane
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      980 (estimated with error: 46) NIST Spectra mainlib_1972
    • Retention Index (Normal Alkane):

      963 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4753804; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 51.7±15.1 °C
Index of Refraction: 1.491
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.48
ACD/KOC (pH 5.5): 868.26
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.48
ACD/KOC (pH 7.4): 868.26
Polar Surface Area: 25 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 123.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  0.5 deg C
    BP  (exp database):  173.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  445.3
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1699.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-003  atm-m3/mole
   Group Method:   4.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -1.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.6433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2824
     BioHC Half-Life (days)     :  19.1592

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  160 Pa (1.2 mm Hg)
  Log Koa (Koawin est  ): 4.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  3.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  2.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2738 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 1.434 (BCF = 27.15)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.423  hours
    Half-Life from Model Lake :      116.8  hours   (4.868 days)

 Removal In Wastewater Treatment:
    Total removal:              20.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.61  percent
    Total to Air:               17.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.06            10.2         1000       
   Water     22.6            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.248           3.24e+003    0          
     Persistence Time: 334 hr




                    

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