ChemSpider 2D Image | DI-3,4-XYLYL SULFONE | C16H18O2S

DI-3,4-XYLYL SULFONE

  • Molecular FormulaC16H18O2S
  • Average mass274.378 Da
  • Monoisotopic mass274.102753 Da
  • ChemSpider ID107084

More details:

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

1,1'-Sulfonylbis(3,4-dimethylbenzene) [ACD/IUPAC Name]
1,1'-Sulfonylbis(3,4-diméthylbenzène) [French] [ACD/IUPAC Name]
1,1'-Sulfonylbis(3,4-dimethylbenzol) [German] [ACD/IUPAC Name]
248-991-0 [EINECS]
28361-43-5 [RN]
4-[(3,4-DIMETHYLPHENYL)SULFONYL]-1,2-DIMETHYLBENZENE
Benzene, 1,1'-sulfonylbis[3,4-dimethyl- [ACD/Index Name]
Bis(3,4-dimethylphenyl) sulfone
DI-3,4-XYLYL SULFONE
MFCD00221988 [MDL number]
More...

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

R825562D1X [DBID]
BAS 00093773 [DBID]
CBDivE_013842 [DBID]
UNII:R825562D1X [DBID]
ZINC00283721 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 267.8±21.4 °C
Index of Refraction: 1.562
Molar Refractivity: 78.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 955.09
ACD/KOC (pH 5.5): 4728.42
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 955.09
ACD/KOC (pH 7.4): 4728.42
Polar Surface Area: 43 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 242.9±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  1.383
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -4.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.8055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1110
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2236
 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):  0.00116 Pa (8.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0857 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.0757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2121 E-12 cm3/molecule-sec
      Half-Life =     3.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.082E+004
      Log Koc:  4.318 

 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 = 2.993 (BCF = 984.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2623  hours   (109.3 days)
    Half-Life from Model Lake : 2.875E+004  hours   (1198 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.738           79.9         1000       
   Water     11.4            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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