ChemSpider 2D Image | MFCD00154887 | C6H10O2S

MFCD00154887

  • Molecular FormulaC6H10O2S
  • Average mass146.207 Da
  • Monoisotopic mass146.040146 Da
  • ChemSpider ID277292

More details:

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

1,1-Dioxyde de 3,4-diméthyl-2,5-dihydrothiophène [French] [ACD/IUPAC Name]
3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3,4-Dimethyl-2,5-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
MFCD00154887
Thiophene, 2,5-dihydro-3,4-dimethyl-, 1,1-dioxide [ACD/Index Name]
18214-56-7 [RN]
3,4-dimethyl-2,5-dihydro-1??-thiophene-1,1-dione
3,4-dimethyl-2,5-dihydrothiophene-1,1-dione
3,4-dimethyl-3-sulfolene
THIOPHENE,2,5-DIHYDRO-3,4-DIMETHYL-, 1,1-DIOXIDE

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

NSC227911 [DBID]
ZINC00402092 [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: 292.7±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: 163.8±16.9 °C
    Index of Refraction: 1.491
    Molar Refractivity: 36.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 2.06
    ACD/KOC (pH 5.5): 58.34
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 58.34
    Polar Surface Area: 43 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 124.6±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0381  (Modified Grain method)
    Subcooled liquid VP: 0.0546 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):  2.222e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69465 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 :   1.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.299E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -3.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3175
   Biowin6 (MITI Non-Linear Model):   0.2345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4369
 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):  7.28 Pa (0.0546 mm Hg)
  Log Koa (Koawin est  ): 4.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-007 
       Octanol/air (Koa) model:  2.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-005 
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5971 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.82
      Log Koc:  1.762 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.66  hours   (2.861 days)
    Half-Life from Model Lake :      850.4  hours   (35.43 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0366          0.207        1000       
   Water     47              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 322 hr

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