ChemSpider 2D Image | 4-Benzoylphenyl benzenesulfonate | C19H14O4S

4-Benzoylphenyl benzenesulfonate

  • Molecular FormulaC19H14O4S
  • Average mass338.377 Da
  • Monoisotopic mass338.061279 Da
  • ChemSpider ID5643816

More details:

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

4-Benzoylphenyl benzenesulfonate [ACD/IUPAC Name]
4-Benzoylphenyl-benzolsulfonat [German] [ACD/IUPAC Name]
Benzènesulfonate de 4-benzoylphényle [French] [ACD/IUPAC Name]
Methanone, phenyl[4-[(phenylsulfonyl)oxy]phenyl]- [ACD/Index Name]
(4-benzoylphenyl) benzenesulfonate
791842-02-9 [RN]
AC1OJ4D8
AGN-PC-0LYJ1F
AKOS008680300
MCULE-9050569824
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/43196776 [DBID]
ZINC04666549 [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: 519.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.2±27.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.69
    ACD/KOC (pH 5.5): 2896.87
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 481.69
    ACD/KOC (pH 7.4): 2896.87
    Polar Surface Area: 69 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 261.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-010  (Modified Grain method)
    Subcooled liquid VP: 7.23E-008 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):  2.387
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.7939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0618
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4555
 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):  9.64E-006 Pa (7.23E-008 mm Hg)
  Log Koa (Koawin est  ): 12.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7972 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.194E+004
      Log Koc:  4.623 

 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 = 1.601 (BCF = 39.94)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+007  hours   (4.194E+005 days)
    Half-Life from Model Lake : 1.098E+008  hours   (4.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0128          11.8         1000       
   Water     11              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.13            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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