ChemSpider 2D Image | 4-Cyclohexyl-N-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)-benzenesulfonamide | C21H26N2O4S2

4-Cyclohexyl-N-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)-benzenesulfonamide

  • Molecular FormulaC21H26N2O4S2
  • Average mass434.572 Da
  • Monoisotopic mass434.133392 Da
  • ChemSpider ID1240207

More details:

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

4-Cyclohexyl-N-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)-benzenesulfonamide
4-Cyclohexyl-N-[1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]benzenesulfonamide [ACD/IUPAC Name]
4-Cyclohexyl-N-[1-(méthylsulfonyl)-2,3-dihydro-1H-indol-5-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Cyclohexyl-N-[1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-cyclohexyl-N-[2,3-dihydro-1-(methylsulfonyl)-1H-indol-5-yl]- [ACD/Index Name]
[(4-cyclohexylphenyl)sulfonyl][1-(methylsulfonyl)indolin-5-yl]amine
4-cyclohexyl-N-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)benzene-1-sulfonamide
4-cyclohexyl-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzenesulfonamide
696623-39-9 [RN]
MFCD05855123

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

A3604/0152713 [DBID]
BAS 14050730 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 615.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±34.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 624.36
    ACD/KOC (pH 5.5): 3485.05
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 507.28
    ACD/KOC (pH 7.4): 2831.56
    Polar Surface Area: 100 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 311.3±5.0 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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.0292
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6500
   Biowin2 (Non-Linear Model)     :   0.1184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0891  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4699
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8347
 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):  2.39E-008 Pa (1.79E-010 mm Hg)
  Log Koa (Koawin est  ): 13.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0729 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.686E+005
      Log Koc:  5.227 

 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 = 3.632 (BCF = 4289)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+006  hours   (5.035E+004 days)
    Half-Life from Model Lake : 1.318E+007  hours   (5.493E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0416          3.42         1000       
   Water     4.48            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  48.9            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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