ChemSpider 2D Image | 1,3,2-Dioxathiolane 2,2-dioxide | C2H4O4S

1,3,2-Dioxathiolane 2,2-dioxide

  • Molecular FormulaC2H4O4S
  • Average mass124.116 Da
  • Monoisotopic mass123.983032 Da
  • ChemSpider ID13456

More details:

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

Ethylene glycol, cyclic sulphate
1,3,2-Dioxathiolan-2,2-dioxid [German] [ACD/IUPAC Name]
1,3,2-Dioxathiolane 2,2-dioxide [ACD/IUPAC Name]
1,3,2-Dioxathiolane, 2,2-dioxide [ACD/Index Name]
1,3,2-Dioxathiolane-2,2-dioxide
1072-53-3 [RN]
2,2-Dioxyde de 1,3,2-dioxathiolane [French] [ACD/IUPAC Name]
MFCD00221769 [MDL number]
T5OSWOTJ [WLN]
[1,3,2]Dioxathiolane 2,2-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

471690_ALDRICH [DBID]
BRN 1237731 [DBID]
NSC526594 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 231.1±7.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 93.5±18.2 °C
    Index of Refraction: 1.469
    Molar Refractivity: 21.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.01
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.01
    Polar Surface Area: 61 Å2
    Polarizability: 8.5±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 77.4±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.04  (Modified Grain method)
    MP  (exp database):  99 deg C
    Subcooled liquid VP: 0.21 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):  5.709e+005
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9077e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -4.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6885
   Biowin2 (Non-Linear Model)     :   0.7767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9249  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.3580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  28 Pa (0.21 mm Hg)
  Log Koa (Koawin est  ): 3.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  6.58E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-006 
       Mackay model           :  8.57E-006 
       Octanol/air (Koa) model:  5.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0293 E-12 cm3/molecule-sec
      Half-Life =    10.391 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.84
      Log Koc:  1.429 

 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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      568.3  hours   (23.68 days)
    Half-Life from Model Lake :       6293  hours   (262.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.02            249          1000       
   Water     44.3            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 393 hr

    Click to predict properties on the Chemicalize site


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