ChemSpider 2D Image | Methoxymethyl ethyl sulfone | C4H10O3S

Methoxymethyl ethyl sulfone

  • Molecular FormulaC4H10O3S
  • Average mass138.185 Da
  • Monoisotopic mass138.035065 Da
  • ChemSpider ID472113

More details:

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

[(Methoxymethyl)sulfonyl]ethan [German] [ACD/IUPAC Name]
[(Methoxymethyl)sulfonyl]ethane [ACD/IUPAC Name]
[(Méthoxyméthyl)sulfonyl]éthane [French] [ACD/IUPAC Name]
Ethane, [(methoxymethyl)sulfonyl]- [ACD/Index Name]
Methoxymethyl ethyl sulfone
1-[(Methoxymethyl)sulfonyl]ethane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 253.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 106.9±22.6 °C
Index of Refraction: 1.424
Molar Refractivity: 31.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.64
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.64
Polar Surface Area: 52 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 122.0±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) =  -1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (KowWin est)
  Log Kaw used:  -5.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3344
   Biowin2 (Non-Linear Model)     :   0.0845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.3379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4717
 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):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 4.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  2.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  2.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7218 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951
      Log Koc:  0.290 

 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: -1.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7096  hours   (295.7 days)
    Half-Life from Model Lake : 7.751E+004  hours   (3230 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.528           4.87         1000       
   Water     46.1            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 375 hr

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