ChemSpider 2D Image | Thiepine | C6H6S

Thiepine

  • Molecular FormulaC6H6S
  • Average mass110.177 Da
  • Monoisotopic mass110.019020 Da
  • ChemSpider ID13299847

More details:






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

291-72-5 [RN]
Thiatropilidene
Thiepin [ACD/Index Name]
Thiepin [German] [ACD/IUPAC Name]
Thiepine [ACD/IUPAC Name]
Thiépine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 200.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 74.0±14.8 °C
Index of Refraction: 1.584
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.36
ACD/KOC (pH 5.5): 437.64
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.36
ACD/KOC (pH 7.4): 437.64
Polar Surface Area: 25 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 103.6±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  912.6
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -0.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4215
   Biowin6 (MITI Non-Linear Model):   0.3813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7099
     BioHC Half-Life (days)     :   5.1278

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  251 Pa (1.88 mm Hg)
  Log Koa (Koawin est  ): 3.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  4.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-007 
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  3.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.3400 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 6.95E-007 (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 = 1.172 (BCF = 14.84)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00391 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.228  hours
    Half-Life from Model Lake :      101.4  hours   (4.225 days)

 Removal In Wastewater Treatment:
    Total removal:              61.42  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               59.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            1.43         1000       
   Water     54.3            360          1000       
   Soil      44.1            720          1000       
   Sediment  0.339           3.24e+003    0          
     Persistence Time: 118 hr




                    

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