ChemSpider 2D Image | Sulfonmethane | C7H16O4S2

Sulfonmethane

  • Molecular FormulaC7H16O4S2
  • Average mass228.329 Da
  • Monoisotopic mass228.048996 Da
  • ChemSpider ID7964

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

Sulfonmethane [Wiki]
115-24-2 [RN]
2,2-Bis(ethylsulfonyl)propan [German] [ACD/IUPAC Name]
2,2-Bis(ethylsulfonyl)propane [ACD/IUPAC Name]
2,2-Bis(éthylsulfonyl)propane [French] [ACD/IUPAC Name]
204-074-7 [EINECS]
Propane, 2,2-bis(ethylsulfonyl)- [ACD/Index Name]
sulfonomethane
1,1-bis(ethylsulfonyl)-1-methylethane
2,2-bis(ethylsulphonyl)propane
More...

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

AI3-03114 [DBID]
BRN 1710094 [DBID]
CHEBI:31007 [DBID]
DEA No. 2610 [DBID]
Freon 318 [DBID]
NSC 26248 [DBID]
NSC26248 [DBID]
UN1976 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1646 (estimated with error: 46) NIST Spectra mainlib_298753
    • Retention Index (Normal Alkane):

      1478 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 115242; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 437.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 282.9±16.7 °C
Index of Refraction: 1.472
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.66
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.66
Polar Surface Area: 85 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 186.2±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    MP  (exp database):  125.8 deg C
    BP  (exp database):  300 deg C
    Subcooled liquid VP: 0.00195 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):  2213
       log Kow used: 1.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.38e+004 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3152e+005 mg/L
    Wat Sol (Exper. database match) =  13800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -7.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.1238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 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):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 8.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  8.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2395 E-12 cm3/molecule-sec
      Half-Life =     0.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.02
      Log Koc:  1.623 

 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 = 0.334 (BCF = 2.16)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.394E+005  hours   (2.248E+004 days)
    Half-Life from Model Lake : 5.885E+006  hours   (2.452E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0194          16.8         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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