ChemSpider 2D Image | 2-{[(4-Methylphenyl)sulfonyl]oxy}-1H-isoindole-1,3(2H)-dione | C15H11NO5S

2-{[(4-Methylphenyl)sulfonyl]oxy}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H11NO5S
  • Average mass317.316 Da
  • Monoisotopic mass317.035797 Da
  • ChemSpider ID1623822

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[(4-methylphenyl)sulfonyl]oxy]- [ACD/Index Name]
2-{[(4-Methylphenyl)sulfonyl]oxy}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[(4-Methylphenyl)sulfonyl]oxy}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[(4-Méthylphényl)sulfonyl]oxy}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
1,3-dioxobenzo[c]azolin-2-yl 4-methylbenzenesulfonate
1,3-dioxoisoindolin-2-yl 4-methylbenzenesulfonate
56530-39-3 [RN]
CHEMBL142827
N-(P-TOLUENESULFONYLOXY)PHTHALIMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00357137 [DBID]
BIM-0015510.P001 [DBID]
CBMicro_015652 [DBID]
ZINC02810882 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 493.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±26.8 °C
    Index of Refraction: 1.681
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.04
    ACD/KOC (pH 5.5): 461.80
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.04
    ACD/KOC (pH 7.4): 461.80
    Polar Surface Area: 89 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 72.5±5.0 dyne/cm
    Molar Volume: 206.0±5.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  31.91
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.918E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -9.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6511
   Biowin2 (Non-Linear Model)     :   0.2849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1247
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 12.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  0.723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9735 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  712.2
      Log Koc:  2.853 

 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 = 1.539 (BCF = 34.61)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+008  hours   (6.428E+006 days)
    Half-Life from Model Lake : 1.683E+009  hours   (7.013E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0436          15.1         1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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