ChemSpider 2D Image | [2,2-Bis(ethylsulfonyl)ethyl]benzene | C12H18O4S2

[2,2-Bis(ethylsulfonyl)ethyl]benzene

  • Molecular FormulaC12H18O4S2
  • Average mass290.399 Da
  • Monoisotopic mass290.064636 Da
  • ChemSpider ID210271

More details:

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

[2,2-Bis(ethylsulfonyl)ethyl]benzene [ACD/IUPAC Name]
[2,2-Bis(éthylsulfonyl)éthyl]benzène [French] [ACD/IUPAC Name]
[2,2-Bis(ethylsulfonyl)ethyl]benzol [German] [ACD/IUPAC Name]
Benzene, [2,2-bis(ethylsulfonyl)ethyl]- [ACD/Index Name]
(2,2-Bis(ethylsulfonyl)ethyl)benzene
7144-96-9 [RN]

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

NSC47070 [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: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 365.6±22.8 °C
Index of Refraction: 1.538
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 178.87
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.84
ACD/KOC (pH 7.4): 178.87
Polar Surface Area: 85 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 230.7±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  337.4
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4293.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -8.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7921
   Biowin2 (Non-Linear Model)     :   0.7792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1823
 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):  0.000519 Pa (3.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00578 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0753 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1160
      Log Koc:  3.065 

 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 = 0.758 (BCF = 5.724)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.987E+006  hours   (4.161E+005 days)
    Half-Life from Model Lake :  1.09E+008  hours   (4.54E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00124         1.55         1000       
   Water     25.2            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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