ChemSpider 2D Image | 2044718 | C8H8O3S

2044718

  • Molecular FormulaC8H8O3S
  • Average mass184.212 Da
  • Monoisotopic mass184.019409 Da
  • ChemSpider ID491061

More details:






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

1562-34-1 [RN]
2044718
Éthènesulfonate de phényle [French] [ACD/IUPAC Name]
Ethenesulfonic acid, phenyl ester [ACD/Index Name]
MFCD00012206
Phenyl ethenesulfonate [ACD/IUPAC Name]
phenyl ethylenesulfonate
Phenyl vinylsulfonate
Phenyl-ethensulfonat [German] [ACD/IUPAC Name]
Vinylsulfonic acid phenyl ester
More...

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

305227_ALDRICH [DBID]
ZINC02167094 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 196.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 72.6±18.7 °C
Index of Refraction: 1.547
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.26
ACD/KOC (pH 5.5): 289.18
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.26
ACD/KOC (pH 7.4): 289.18
Polar Surface Area: 52 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 146.1±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000772  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  1842
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -3.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7879
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.1085
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 5.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  7.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  5.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8040 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 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): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527
      Log Koc:  2.722 

 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 = 0.612 (BCF = 4.09)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      191.5  hours   (7.979 days)
    Half-Life from Model Lake :       2203  hours   (91.78 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.641           5.19         1000       
   Water     35.8            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0964          3.24e+003    0          
     Persistence Time: 388 hr




                    

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