ChemSpider 2D Image | Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate | C16H16O6S

Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate

  • Molecular FormulaC16H16O6S
  • Average mass336.360 Da
  • Monoisotopic mass336.066772 Da
  • ChemSpider ID1373457

More details:

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

3-Méthoxy-4-[(phénylsulfonyl)oxy]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-4-[(phenylsulfonyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate [ACD/IUPAC Name]
Ethyl-3-methoxy-4-[(phenylsulfonyl)oxy]benzoat [German] [ACD/IUPAC Name]
791798-83-9 [RN]
AC1LWKAO
AGN-PC-0K8OCO
CHEMBL1401443
ethyl 3-methoxy-4-((phenylsulfonyl)oxy)benzoate
ethyl 4-(benzenesulfonyloxy)-3-methoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43161970 [DBID]
MLS000701730 [DBID]
SMR000229130 [DBID]
ZINC02069753 [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: 500.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.7±30.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 84.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.23
    ACD/KOC (pH 5.5): 1246.11
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.23
    ACD/KOC (pH 7.4): 1246.11
    Polar Surface Area: 87 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 261.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  10.66
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.941E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0216
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5075
 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):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.0849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9213 E-12 cm3/molecule-sec
      Half-Life =     1.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4044
      Log Koc:  3.607 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.846E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.858  days   
  Kb Half-Life at pH 7:     208.585  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.866 (BCF = 73.49)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.111E+006  hours   (2.963E+005 days)
    Half-Life from Model Lake : 7.758E+007  hours   (3.232E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00353         28.8         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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