ChemSpider 2D Image | 6-Methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene 1,1-dioxide | C9H14O2S

6-Methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene 1,1-dioxide

  • Molecular FormulaC9H14O2S
  • Average mass186.271 Da
  • Monoisotopic mass186.071457 Da
  • ChemSpider ID290699

More details:

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

1,1-Dioxyde de 6-méthyl-2,3,4,5,6,7-hexahydro-1-benzothiophène [French] [ACD/IUPAC Name]
6-Methyl-2,3,4,5,6,7-hexahydro-1-benzothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
6-Methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene 1,1-dioxide [ACD/IUPAC Name]
Benzo[b]thiophene, 2,3,4,5,6,7-hexahydro-6-methyl-, 1,1-dioxide [ACD/Index Name]
82149-63-1 [RN]

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

NSC306209 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 370.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 228.7±11.4 °C
Index of Refraction: 1.536
Molar Refractivity: 47.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.45
ACD/KOC (pH 5.5): 332.96
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.45
ACD/KOC (pH 7.4): 332.96
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 153.5±5.0 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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000975  (Modified Grain method)
    Subcooled liquid VP: 0.00323 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):  2254
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5587.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -2.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.1444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1959
 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):  0.431 Pa (0.00323 mm Hg)
  Log Koa (Koawin est  ): 4.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-006 
       Octanol/air (Koa) model:  7.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  6.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2831 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.000404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.3
      Log Koc:  2.604 

 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 = 0.524 (BCF = 3.339)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.42  hours   (1.143 days)
    Half-Life from Model Lake :      413.6  hours   (17.23 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0802          0.449        1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0945          3.24e+003    0          
     Persistence Time: 339 hr

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