ChemSpider 2D Image | MFCD05093362 | C16H17NO2S

MFCD05093362

  • Molecular FormulaC16H17NO2S
  • Average mass287.377 Da
  • Monoisotopic mass287.097992 Da
  • ChemSpider ID3415041

More details:

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

1H-Indole, 2,3-dihydro-2-methyl-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
2-methyl-1-[(4-methylphenyl)sulfonyl]-2,3-dihydro-1H-indole
2-Methyl-1-[(4-methylphenyl)sulfonyl]indolin [German] [ACD/IUPAC Name]
2-Methyl-1-[(4-methylphenyl)sulfonyl]indoline [ACD/IUPAC Name]
2-Méthyl-1-[(4-méthylphényl)sulfonyl]indoline [French] [ACD/IUPAC Name]
2-Methyl-1-tosylindoline
MFCD05093362
2-methyl-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-indole
2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 212.9±29.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 403.25
    ACD/KOC (pH 5.5): 2550.79
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 403.25
    ACD/KOC (pH 7.4): 2550.79
    Polar Surface Area: 46 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 233.1±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1.785
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -3.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.5205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0784
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4610
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 8.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  6.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.00534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4567 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7456
      Log Koc:  3.873 

 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 = 2.826 (BCF = 669.9)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      293.6  hours   (12.24 days)
    Half-Life from Model Lake :       3346  hours   (139.4 days)

 Removal In Wastewater Treatment:
    Total removal:              60.21  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.59  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           8.16         1000       
   Water     14.1            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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