ChemSpider 2D Image | Thietane 1,1-dioxide | C3H6O2S

Thietane 1,1-dioxide

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID233452

More details:

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

1,1-Dioxyde de thiétane [French] [ACD/IUPAC Name]
5687-92-3 [RN]
MFCD00088478 [MDL number]
Thietan-1,1-dioxid [German] [ACD/IUPAC Name]
Thietane 1,1-dioxide [ACD/IUPAC Name]
Thietane, 1,1-dioxide [ACD/Index Name]
Thietane-1,1-dioxide
Trimethylene sulfone
"1??-THIETANE-1,1-DIONE"|"1??-THIETANE-1,1-DIONE"
[5687-92-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_001916 [DBID]
NSC101885 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 506.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 402.5±13.9 °C
    Index of Refraction: 1.497
    Molar Refractivity: 22.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.33
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.05
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.05
    Polar Surface Area: 43 Å2
    Polarizability: 9.0±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 77.6±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.677e+005
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.541e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -3.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.5427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  141 Pa (1.06 mm Hg)
  Log Koa (Koawin est  ): 3.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-008 
       Octanol/air (Koa) model:  3.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-007 
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  2.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4137 E-12 cm3/molecule-sec
      Half-Life =     1.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.71
      Log Koc:  1.068 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      166.3  hours   (6.93 days)
    Half-Life from Model Lake :       1901  hours   (79.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.16            47.4         1000       
   Water     46.7            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 349 hr

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