ChemSpider 2D Image | 3-Methylsulfolene | C5H8O2S

3-Methylsulfolene

  • Molecular FormulaC5H8O2S
  • Average mass132.181 Da
  • Monoisotopic mass132.024506 Da
  • ChemSpider ID64103

More details:

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

1,1-Dioxyde de 3-méthyl-2,5-dihydrothiophène [French] [ACD/IUPAC Name]
1193-10-8 [RN]
2,5-Dihydro-3-methyl-thiophene 1,1-dioxide
3-Methyl sulfolene
3-methyl-2,5-dihydro-1??-thiophene-1,1-dione
3-Methyl-2,5-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-Methyl-2,5-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
3-Methyl-2,5-dihydrothiophene dioxide
3-Methylsulfolene
Thiophene, 2,5-dihydro-3-methyl-, 1,1-dioxide [ACD/Index Name]
More...

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

AI3-23650 [DBID]
AIDS118542 [DBID]
AIDS-118542 [DBID]
NSC 15090 [DBID]
NSC15090 [DBID]
ZINC00394514 [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: 292.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 171.9±16.9 °C
Index of Refraction: 1.506
Molar Refractivity: 31.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.96
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.96
Polar Surface Area: 43 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 106.6±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Modified Grain method)
    Subcooled liquid VP: 0.129 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):  7.456e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  78.5 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3159e+005 mg/L
    Wat Sol (Exper. database match) =  78.50
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -3.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9071  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3650
   Biowin6 (MITI Non-Linear Model):   0.3167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4430
 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):  17.2 Pa (0.129 mm Hg)
  Log Koa (Koawin est  ): 3.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-007 
       Octanol/air (Koa) model:  1.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-006 
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  9.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3611 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.97
      Log Koc:  1.544 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      101.9  hours   (4.248 days)
    Half-Life from Model Lake :       1208  hours   (50.35 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.088           0.516        1000       
   Water     48.3            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 323 hr

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