ChemSpider 2D Image | Benzyl 4-{[(4-methoxy-2,5-dimethylphenyl)sulfonyl]oxy}benzoate | C23H22O6S

Benzyl 4-{[(4-methoxy-2,5-dimethylphenyl)sulfonyl]oxy}benzoate

  • Molecular FormulaC23H22O6S
  • Average mass426.482 Da
  • Monoisotopic mass426.113708 Da
  • ChemSpider ID3599944

More details:

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

4-{[(4-Méthoxy-2,5-diméthylphényl)sulfonyl]oxy}benzoate de benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-methoxy-2,5-dimethylphenyl)sulfonyl]oxy]-, phenylmethyl ester [ACD/Index Name]
Benzyl 4-{[(4-methoxy-2,5-dimethylphenyl)sulfonyl]oxy}benzoate [ACD/IUPAC Name]
Benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)sulfonyl]oxy}benzoat [German] [ACD/IUPAC Name]
4-(4-Methoxy-2,5-dimethyl-benzenesulfonyloxy)-benzoic acid benzyl ester
phenylmethyl 4-[(4-methoxy-2,5-dimethylphenyl)sulfonyloxy]benzoate

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

A3005/0126619 [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: 594.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7773.54
ACD/KOC (pH 5.5): 21207.80
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7773.54
ACD/KOC (pH 7.4): 21207.80
Polar Surface Area: 87 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 338.2±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  0.0317
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0880
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.4063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1003
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4760
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1055 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.362E+005
      Log Koc:  5.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.209E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.127  days   
  Kb Half-Life at pH 7:     111.271  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.646 (BCF = 4425)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+008  hours   (4.498E+006 days)
    Half-Life from Model Lake : 1.178E+009  hours   (4.907E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0184          8.82         1000       
   Water     3.67            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.27e+003 hr

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