ChemSpider 2D Image | 2-(2-oxoindolin-4-yl)ethyl 4-methylbenzenesulfonate | C17H17NO4S

2-(2-oxoindolin-4-yl)ethyl 4-methylbenzenesulfonate

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID8240819

More details:

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

1,3-Dihydro-4-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-2H-Indol-2-one
139122-20-6 [RN]
2-(2-Oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-(2-Oxo-2,3-dihydro-1H-indol-4-yl)ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2-(2-oxoindolin-4-yl)ethyl 4-methylbenzenesulfonate
2H-Indol-2-one, 1,3-dihydro-4-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]- [ACD/Index Name]
4-[2-[[(4-Methylphenyl)sulfonyl]oxy]ethyl]-1,3-dihydro-2H-indole-2-one
4-Méthylbenzènesulfonate de 2-(2-oxo-2,3-dihydro-1H-indol-4-yl)éthyle [French] [ACD/IUPAC Name]
[139122-20-6] [RN]
1,3-Dihydro-4-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 68.08
    ACD/KOC (pH 5.5): 713.98
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 68.08
    ACD/KOC (pH 7.4): 714.00
    Polar Surface Area: 81 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 252.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-011  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  38.45
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.107E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9639
   Biowin2 (Non-Linear Model)     :   0.9385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1881  (months      )
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1101
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9892
 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):  5.48E-007 Pa (4.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47 
       Octanol/air (Koa) model:  78.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2145 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9116
      Log Koc:  3.960 

 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 = 1.391 (BCF = 24.6)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+010  hours   (1.11E+009 days)
    Half-Life from Model Lake : 2.907E+011  hours   (1.211E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       7.02e-005       6.23         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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