ChemSpider 2D Image | 5-Methylene-1,3,2-dioxathiane 2-oxide | C4H6O3S

5-Methylene-1,3,2-dioxathiane 2-oxide

  • Molecular FormulaC4H6O3S
  • Average mass134.154 Da
  • Monoisotopic mass134.003769 Da
  • ChemSpider ID8461265

More details:

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

1,3,2-Dioxathiane, 5-methylene-, 2-oxide [ACD/Index Name]
2-Oxyde de 5-méthylène-1,3,2-dioxathiane [French] [ACD/IUPAC Name]
5-Methylen-1,3,2-dioxathian-2-oxid [German] [ACD/IUPAC Name]
5-Methylene-1,3,2-dioxathiane 2-oxide [ACD/IUPAC Name]
548482-49-1 [RN]
5-methylene-2-oxo[1,3,2]dioxathiane

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

Density: 1.4±0.1 g/cm3
Boiling Point: 200.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 75.3±24.3 °C
Index of Refraction: 1.557
Molar Refractivity: 30.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.59
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.59
Polar Surface Area: 55 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 94.5±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0611  (Modified Grain method)
    Subcooled liquid VP: 0.071 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):  1.166e+005
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.250E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3649
   Biowin6 (MITI Non-Linear Model):   0.3064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 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):  9.47 Pa (0.071 mm Hg)
  Log Koa (Koawin est  ): 3.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  3.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  2.47E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7076 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.64
      Log Koc:  1.738 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.28  hours   (2.053 days)
    Half-Life from Model Lake :      634.7  hours   (26.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           4.02         1000       
   Water     48.6            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 311 hr

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