ChemSpider 2D Image | Phenyl 2-[(phenylsulfonyl)oxy]benzoate | C19H14O5S

Phenyl 2-[(phenylsulfonyl)oxy]benzoate

  • Molecular FormulaC19H14O5S
  • Average mass354.376 Da
  • Monoisotopic mass354.056183 Da
  • ChemSpider ID1298880

More details:

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

2-[(Phénylsulfonyl)oxy]benzoate de phényle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(phenylsulfonyl)oxy]-, phenyl ester [ACD/Index Name]
Phenyl 2-[(phenylsulfonyl)oxy]benzoate [ACD/IUPAC Name]
Phenyl-2-[(phenylsulfonyl)oxy]benzoat [German] [ACD/IUPAC Name]
115311-90-5 [RN]
2-Benzenesulfonyloxy-benzoic acid phenyl ester
AC1LUQRJ
AGN-PC-0K77FH
CHEMBL1488075
HMS2384G17
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/10270013 [DBID]
MLS000544813 [DBID]
SMR000163147 [DBID]
ZINC01844692 [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: 539.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.1±27.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 589.76
    ACD/KOC (pH 5.5): 3348.53
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 589.76
    ACD/KOC (pH 7.4): 3348.53
    Polar Surface Area: 78 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 266.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-010  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  2.338
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0092
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1166
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1083
 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):  7.87E-006 Pa (5.9E-008 mm Hg)
  Log Koa (Koawin est  ): 11.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.0809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0307 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.718E+004
      Log Koc:  4.827 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.363 (BCF = 230.5)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+006  hours   (6.477E+004 days)
    Half-Life from Model Lake : 1.696E+007  hours   (7.066E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0763          11.7         1000       
   Water     12              900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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