ChemSpider 2D Image | MFCD00075517 | C8H10O2S2

MFCD00075517

  • Molecular FormulaC8H10O2S2
  • Average mass202.294 Da
  • Monoisotopic mass202.012222 Da
  • ChemSpider ID558466

More details:

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

(Methylsulfanyl)methyl phenyl sulfone
{[(Methylsulfanyl)methyl]sulfonyl}benzene [ACD/IUPAC Name]
{[(Méthylsulfanyl)méthyl]sulfonyl}benzène [French] [ACD/IUPAC Name]
{[(Methylsulfanyl)methyl]sulfonyl}benzol [German] [ACD/IUPAC Name]
{[(methylthio)methyl]sulfonyl}benzene
59431-14-0 [RN]
Benzene, [[(methylthio)methyl]sulfonyl]- [ACD/Index Name]
Methylthiomethyl phenyl sulfone
MFCD00075517
(methylsulfanyl)methanesulfonylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

368539_ALDRICH [DBID]
ZINC00155926 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 358.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.6±25.7 °C
Index of Refraction: 1.567
Molar Refractivity: 52.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.24
ACD/KOC (pH 5.5): 113.96
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.24
ACD/KOC (pH 7.4): 113.96
Polar Surface Area: 68 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 161.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)
    Subcooled liquid VP: 0.000547 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):  727.9
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6440.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.8738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 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):  0.0729 Pa (0.000547 mm Hg)
  Log Koa (Koawin est  ): 8.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-005 
       Octanol/air (Koa) model:  5.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.00423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0022 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  438.1
      Log Koc:  2.642 

 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 = 0.893 (BCF = 7.824)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.261E+004  hours   (2609 days)
    Half-Life from Model Lake : 6.832E+005  hours   (2.847E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.162           4.28         1000       
   Water     25.2            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 577 hr

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