ChemSpider 2D Image | MFCD00007568 | C4H8O2S

MFCD00007568

  • Molecular FormulaC4H8O2S
  • Average mass120.170 Da
  • Monoisotopic mass120.024498 Da
  • ChemSpider ID67253

More details:

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

(ethanesulfonyl)ethene
(Ethylsulfonyl)ethen [German] [ACD/IUPAC Name]
(Ethylsulfonyl)ethene [ACD/IUPAC Name]
(Éthylsulfonyl)éthène [French] [ACD/IUPAC Name]
1889-59-4 [RN]
217-567-7 [EINECS]
Ethene, (ethylsulfonyl)- [ACD/Index Name]
Ethyl vinyl sulfone
MFCD00007568
(ethylsulphonyl)ethylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1745130 [DBID]
6KM6G9NMM2 [DBID]
282839_ALDRICH [DBID]
NSC 186282 [DBID]
NSC186282 [DBID]
UNII:6KM6G9NMM2 [DBID]
UNII-6KM6G9NMM2 [DBID]
ZINC01731676 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 237.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 112.0±11.4 °C
Index of Refraction: 1.440
Molar Refractivity: 29.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 37.97
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 37.97
Polar Surface Area: 43 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 110.7±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.728  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.67e+005
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2253e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.893E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -3.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4230
   Biowin6 (MITI Non-Linear Model):   0.3992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 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):  88.3 Pa (0.662 mm Hg)
  Log Koa (Koawin est  ): 2.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-008 
       Octanol/air (Koa) model:  1.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-006 
       Mackay model           :  2.72E-006 
       Octanol/air (Koa) model:  1.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7525 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.44
      Log Koc:  1.289 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.78  hours   (1.199 days)
    Half-Life from Model Lake :      405.9  hours   (16.91 days)

 Removal In Wastewater Treatment:
    Total removal:               3.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            7.25         1000       
   Water     48.8            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 298 hr

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