ChemSpider 2D Image | di-p-tolyl sulfone | C14H14O2S

di-p-tolyl sulfone

  • Molecular FormulaC14H14O2S
  • Average mass246.325 Da
  • Monoisotopic mass246.071457 Da
  • ChemSpider ID62252

More details:

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

1,1'-Sulfonylbis(4-methylbenzene) [ACD/IUPAC Name]
1,1'-Sulfonylbis(4-méthylbenzène) [French] [ACD/IUPAC Name]
1,1'-Sulfonylbis(4-methylbenzol) [German] [ACD/IUPAC Name]
209-969-6 [EINECS]
599-66-6 [RN]
Benzene, 1,1'-sulfonylbis[4-methyl- [ACD/Index Name]
Bis(4-methylphenyl) sulfone
di(4-methylphenyl) sulfone
di-p-tolyl sulfone
MFCD00041332 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

392391_ALDRICH [DBID]
AI3-32580 [DBID]
AIDS167541 [DBID]
AIDS-167541 [DBID]
CBDivE_012632 [DBID]
Maybridge4_000627 [DBID]
MLS000532709 [DBID]
NSC 208 [DBID]
NSC208 [DBID]
SMR000140147 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 233.0±17.5 °C
Index of Refraction: 1.575
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.13
ACD/KOC (pH 5.5): 1528.26
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.13
ACD/KOC (pH 7.4): 1528.26
Polar Surface Area: 43 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 210.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-007  (Modified Grain method)
    MP  (exp database):  159 deg C
    BP  (exp database):  406 deg C
    Subcooled liquid VP: 5.94E-006 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):  17.1
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.776E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -4.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.6604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.000792 Pa (5.94E-006 mm Hg)
  Log Koa (Koawin est  ): 8.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  9.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.00786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4486 E-12 cm3/molecule-sec
      Half-Life =     4.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7615
      Log Koc:  3.882 

 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 = 2.150 (BCF = 141.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3024  hours   (126 days)
    Half-Life from Model Lake : 3.312E+004  hours   (1380 days)

 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.755           105          1000       
   Water     14              900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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