ChemSpider 2D Image | (Vinylsulfinyl)benzene | C8H8OS

(Vinylsulfinyl)benzene

  • Molecular FormulaC8H8OS
  • Average mass152.214 Da
  • Monoisotopic mass152.029587 Da
  • ChemSpider ID79891

More details:

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

(ethenesulfinyl)benzene
(ethenylsulfinyl)benzene
(Vinylsulfinyl)benzene [ACD/IUPAC Name]
(Vinylsulfinyl)benzène [French] [ACD/IUPAC Name]
(Vinylsulfinyl)benzol [German] [ACD/IUPAC Name]
20451-53-0 [RN]
243-831-6 [EINECS]
Benzene, (ethenylsulfinyl)- [ACD/Index Name]
ethenyl phenyl sulfoxide
MFCD00002086 [MDL number]
More...

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

2039218 [DBID]
213306_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.6±19.3 °C
Index of Refraction: 1.610
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.54
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.54
Polar Surface Area: 36 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 128.7±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00731  (Modified Grain method)
    Subcooled liquid VP: 0.00951 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):  1.586e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70935 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 :   2.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -5.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.2346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3565
 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):  1.27 Pa (0.00951 mm Hg)
  Log Koa (Koawin est  ): 6.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.55E-005 
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7169 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 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): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.8
      Log Koc:  2.298 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+004  hours   (1083 days)
    Half-Life from Model Lake : 2.836E+005  hours   (1.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.242           2.9          1000       
   Water     41.7            360          1000       
   Soil      58              720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 420 hr

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