ChemSpider 2D Image | 4,4'-Sulfonyldiphenolate | C12H8O4S

4,4'-Sulfonyldiphenolate

  • Molecular FormulaC12H8O4S
  • Average mass248.256 Da
  • Monoisotopic mass248.015427 Da
  • ChemSpider ID2660956

  • Charge - Charge

More details:

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

4,4'-Sulfonyldiphenolat [German] [ACD/IUPAC Name]
4,4'-Sulfonyldiphenolate [ACD/IUPAC Name]
4,4'-Sulfonyldiphénolate [French] [ACD/IUPAC Name]
Phenol, 4,4'-sulfonylbis-, ion(2-) [ACD/Index Name]

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

Density:
Boiling Point: 505.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 259.4±25.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.85
ACD/KOC (pH 5.5): 228.21
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 185.77
Polar Surface Area: 89 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-010  (Modified Grain method)
    MP  (exp database):  240.5 deg C
    Subcooled liquid VP: 1.01E-007 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):  3518
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.418E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.7811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  99.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5305 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.918 (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 = 0.568 (BCF = 3.697)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+011  hours   (1.429E+010 days)
    Half-Life from Model Lake : 3.742E+012  hours   (1.559E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.39e-006       17.7         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 669 hr

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