ChemSpider 2D Image | 3-Methyl-1-benzothiophene 1,1-dioxide | C9H8O2S

3-Methyl-1-benzothiophene 1,1-dioxide

  • Molecular FormulaC9H8O2S
  • Average mass180.224 Da
  • Monoisotopic mass180.024506 Da
  • ChemSpider ID122350

More details:

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

1,1-Dioxyde de 3-méthyl-1-benzothiophène [French] [ACD/IUPAC Name]
3-Methyl-1-benzothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-Methyl-1-benzothiophene 1,1-dioxide [ACD/IUPAC Name]
3-Methyl-benzo(b)thiophene-1,1-dioxide
Benzo[b]thiophene, 3-methyl-, 1,1-dioxide [ACD/Index Name]
3-methyl-1
3-methyl-1??-benzothiophene-1,1-dione
3-Methyl-1-thiaindene 1,1-dioxide
3-METHYL-1λ(6)-BENZOTHIOPHENE-1,1-DIONE
3-methyl-1λ6-benzothiophene-1,1-dione
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 368.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 233.2±15.8 °C
    Index of Refraction: 1.607
    Molar Refractivity: 47.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.37
    ACD/KOC (pH 5.5): 185.67
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.37
    ACD/KOC (pH 7.4): 185.67
    Polar Surface Area: 43 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 136.4±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000433  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  4018
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2895.7 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 :   1.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.555E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3013
 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):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 5.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  9.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4279 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409.7
      Log Koc:  2.612 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      709.5  hours   (29.56 days)
    Half-Life from Model Lake :       7852  hours   (327.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           1.19         1000       
   Water     40.9            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 366 hr

    Click to predict properties on the Chemicalize site


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