ChemSpider 2D Image | 2,3-Dihydrothiepine | C6H8S

2,3-Dihydrothiepine

  • Molecular FormulaC6H8S
  • Average mass112.193 Da
  • Monoisotopic mass112.034668 Da
  • ChemSpider ID555889

More details:






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

2,3-Dihydrothiepin [German] [ACD/IUPAC Name]
2,3-Dihydrothiepine [ACD/IUPAC Name]
2,3-Dihydrothiépine [French] [ACD/IUPAC Name]
Thiepin, 2,3-dihydro- [ACD/Index Name]
37996-46-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 195.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 69.6±15.7 °C
Index of Refraction: 1.548
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.41
ACD/KOC (pH 5.5): 559.38
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.41
ACD/KOC (pH 7.4): 559.38
Polar Surface Area: 25 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 110.3±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  588.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1583.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.918E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -1.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.4685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3020
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9007
     BioHC Half-Life (days)     :   7.9570

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  287 Pa (2.15 mm Hg)
  Log Koa (Koawin est  ): 3.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  1.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-007 
       Mackay model           :  8.37E-007 
       Octanol/air (Koa) model:  1.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8096 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 6.08E-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 = 1.337 (BCF = 21.73)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.00192 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.404  hours
    Half-Life from Model Lake :      104.1  hours   (4.339 days)

 Removal In Wastewater Treatment:
    Total removal:              45.26  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:               42.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.642           1.26         1000       
   Water     34.4            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.307           3.24e+003    0          
     Persistence Time: 192 hr




                    

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