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ChemSpider 2D Image | 1-{1-[(4-Methylphenyl)sulfonyl]-1H-indol-3-yl}ethanone | C17H15NO3S

1-{1-[(4-Methylphenyl)sulfonyl]-1H-indol-3-yl}ethanone

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID317630

More details:

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

1-{1-[(4-Methylphenyl)sulfonyl]-1H-indol-3-yl}ethanon [German] [ACD/IUPAC Name]
1-{1-[(4-Methylphenyl)sulfonyl]-1H-indol-3-yl}ethanone [ACD/IUPAC Name]
1-{1-[(4-Méthylphényl)sulfonyl]-1H-indol-3-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-[(4-methylphenyl)sulfonyl]-1H-indol-3-yl]- [ACD/Index Name]
1-(1-tosyl-1H-indol-3-yl)ethanone
1-[1-(4-METHYLBENZENESULFONYL)-1H-INDOL-3-YL]ETHAN-1-ONE
1-[1-(4-METHYLBENZENESULFONYL)INDOL-3-YL]ETHANONE
1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanone
1-[1-(Toluene-4-sulfonyl)-1H-indol-3-yl]-ethanone
104142-24-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC617322 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 516.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.0±30.7 °C
Index of Refraction: 1.625
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.79
ACD/KOC (pH 5.5): 1005.18
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.79
ACD/KOC (pH 7.4): 1005.18
Polar Surface Area: 65 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 247.4±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  8.692
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.582E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.2113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0134
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8660
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  47.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7113 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 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 = 1.229 (BCF = 16.96)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.048E+009  hours   (8.535E+007 days)
    Half-Life from Model Lake : 2.235E+010  hours   (9.31E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       3.5e-005        1.81         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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