ChemSpider 2D Image | 3-{[(2,4-Dimethylphenyl)sulfonyl]amino}-1H-indole-2-carboxylic acid | C17H16N2O4S

3-{[(2,4-Dimethylphenyl)sulfonyl]amino}-1H-indole-2-carboxylic acid

  • Molecular FormulaC17H16N2O4S
  • Average mass344.385 Da
  • Monoisotopic mass344.083069 Da
  • ChemSpider ID1535150

More details:

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

1H-Indole-2-carboxylic acid, 3-[[(2,4-dimethylphenyl)sulfonyl]amino]- [ACD/Index Name]
3-{[(2,4-Dimethylphenyl)sulfonyl]amino}-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
3-{[(2,4-Dimethylphenyl)sulfonyl]amino}-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-{[(2,4-diméthylphényl)sulfonyl]amino}-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
3-(2,4-Dimethyl-benzenesulfonylamino)-1H-indole-2-carboxylic acid
3-(2,4-dimethylphenylsulfonamido)-1H-indole-2-carboxylic acid
3-[(2,4-dimethylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid
896077-85-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 603.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 318.9±34.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 42.81
    ACD/KOC (pH 5.5): 196.22
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 1.42
    ACD/KOC (pH 7.4): 6.49
    Polar Surface Area: 108 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 72.4±3.0 dyne/cm
    Molar Volume: 236.1±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.75E-010 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):  4.918
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -13.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.8449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2050
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3099
 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):  9E-008 Pa (6.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  2.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6331 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  9476
      Log Koc:  3.977 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+012  hours   (4.821E+010 days)
    Half-Life from Model Lake : 1.262E+013  hours   (5.26E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.47e-005       1.26         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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