ChemSpider 2D Image | 5-methoxy-1-tosyl-1H-indole | C16H15NO3S

5-methoxy-1-tosyl-1H-indole

  • Molecular FormulaC16H15NO3S
  • Average mass301.360 Da
  • Monoisotopic mass301.077271 Da
  • ChemSpider ID9945750

More details:

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

139717-71-8 [RN]
1H-Indole, 5-methoxy-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
5-Methoxy-1-[(4-methylphenyl)sulfonyl]-1H-indol [German] [ACD/IUPAC Name]
5-Methoxy-1-[(4-methylphenyl)sulfonyl]-1H-indole [ACD/IUPAC Name]
5-Méthoxy-1-[(4-méthylphényl)sulfonyl]-1H-indole [French] [ACD/IUPAC Name]
5-methoxy-1-tosyl-1H-indole
1H-Indole,5-methoxy-1-[(4-methylphenyl)sulfonyl]-
5-methoxy-1-(4-methylbenzenesulfonyl)-1H-indole
5-methoxy-1-(4-methylbenzenesulfonyl)indole
5-methoxy-1-(4-methylphenyl)sulfonylindole
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 489.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.1±29.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.94
    ACD/KOC (pH 5.5): 1780.01
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.94
    ACD/KOC (pH 7.4): 1780.01
    Polar Surface Area: 57 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 240.5±7.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  4.653
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.692E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7907
   Biowin2 (Non-Linear Model)     :   0.8256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  6.67E-005 Pa (5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.619 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0539 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.557E+004
      Log Koc:  4.408 

 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 = 2.378 (BCF = 238.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.197E+007  hours   (2.582E+006 days)
    Half-Life from Model Lake : 6.761E+008  hours   (2.817E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000378        1.27         1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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