ChemSpider 2D Image | 2-[(4-Methylphenyl)sulfonyl]isoindoline | C15H15NO2S

2-[(4-Methylphenyl)sulfonyl]isoindoline

  • Molecular FormulaC15H15NO2S
  • Average mass273.350 Da
  • Monoisotopic mass273.082336 Da
  • ChemSpider ID228126

More details:

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

1H-Isoindole, 2,3-dihydro-2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
2-(TOLUENE-4-SULFONYL)-2,3-DIHYDRO-1H-ISOINDOLE
2-[(4-Methylphenyl)sulfonyl]isoindolin [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]isoindoline [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]isoindoline [French] [ACD/IUPAC Name]
[32372-83-1] [RN]
2-(4-methylbenzenesulfonyl)-1,3-dihydroisoindole
2-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-isoindole
2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
2-(p-Tolylsulfonyl)-dihydroindol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00226656 [DBID]
ChemDiv3_005165 [DBID]
EU-0048922 [DBID]
NSC90640 [DBID]
ZINC03903549 [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: 435.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.9±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 76.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.59
    ACD/KOC (pH 5.5): 1440.98
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.59
    ACD/KOC (pH 7.4): 1440.98
    Polar Surface Area: 46 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 213.1±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 5.76E-006 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):  29.54
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.849E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -5.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.4266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3138
 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):  0.000768 Pa (5.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2454 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+004
      Log Koc:  4.298 

 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 = 1.800 (BCF = 63.05)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+004  hours   (606.6 days)
    Half-Life from Model Lake :  1.59E+005  hours   (6623 days)

 Removal In Wastewater Treatment:
    Total removal:               8.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.258           14.1         1000       
   Water     15.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.615           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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