ChemSpider 2D Image | Methyl phenyl sulfone | C7H8O2S

Methyl phenyl sulfone

  • Molecular FormulaC7H8O2S
  • Average mass156.202 Da
  • Monoisotopic mass156.024506 Da
  • ChemSpider ID17347

More details:

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

(Methylsulfonyl)benzene [ACD/IUPAC Name]
(Méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
(Methylsulfonyl)benzol [German] [ACD/IUPAC Name]
Benzene, (methylsulfonyl)- [ACD/Index Name]
MeSO2Ph [Formula]
Methyl phenyl sulfone
phenyl methyl sulfone

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

68742_FLUKA [DBID]
Bionet2_000393 [DBID]
BRN 1906914 [DBID]
MFCD00014741 [DBID]
NSC 41587 [DBID]
NSC41587 [DBID]
ZINC00165307 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 171.4±13.1 °C
Index of Refraction: 1.525
Molar Refractivity: 40.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.17
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 56.17
Polar Surface Area: 43 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 131.2±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) =  0.56
    Log Kow (Exper. database match) =  0.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    MP  (exp database):  86 deg C
    Subcooled liquid VP: 0.0115 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):  2.664e+004
       log Kow used: 0.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (exp database)
  Log Kaw used:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2889
   Biowin6 (MITI Non-Linear Model):   0.2037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 4.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4777 E-12 cm3/molecule-sec
      Half-Life =     7.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.6
      Log Koc:  2.078 

 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: 0.50 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      586.7  hours   (24.44 days)
    Half-Life from Model Lake :       6505  hours   (271 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.62            174          1000       
   Water     43.3            360          1000       
   Soil      51              720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 393 hr


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