ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-1-(methylsulfonyl)-5-indolinesulfonamide | C16H16N2O6S2

N-(1,3-Benzodioxol-5-yl)-1-(methylsulfonyl)-5-indolinesulfonamide

  • Molecular FormulaC16H16N2O6S2
  • Average mass396.438 Da
  • Monoisotopic mass396.044983 Da
  • ChemSpider ID1240649

More details:

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

1H-Indole-5-sulfonamide, N-1,3-benzodioxol-5-yl-2,3-dihydro-1-(methylsulfonyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-1-(methylsulfonyl)-5-indolinesulfonamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-1-(méthylsulfonyl)-5-indolinesulfonamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-1-(methylsulfonyl)-5-indolinsulfonamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-1-(methylsulfonyl)indoline-5-sulfonamide
2H-benzo[3,4-d]1,3-dioxolen-5-yl{[1-(methylsulfonyl)indolin-5-yl]sulfonyl}amin e
2H-benzo[3,4-d]1,3-dioxolen-5-yl{[1-(methylsulfonyl)indolin-5-yl]sulfonyl}amine
MFCD05855677
N-(1,3-benzodioxol-5-yl)-1-(methylsulfonyl)-2,3-dihydro-1H-indole-5-sulfonamide
N-(1,3-benzodioxol-5-yl)-1-methylsulfonyl-2,3-dihydroindole-5-sulfonamide
More...

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

A3620/0153528 [DBID]
BAS 13090548 [DBID]
ZINC01426665 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 604.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.3±34.3 °C
    Index of Refraction: 1.712
    Molar Refractivity: 94.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.28
    ACD/KOC (pH 5.5): 197.21
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.94
    ACD/KOC (pH 7.4): 191.15
    Polar Surface Area: 119 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 81.7±5.0 dyne/cm
    Molar Volume: 241.5±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  541.1
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5908.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.237E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -8.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0812
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2309  (months      )
   Biowin4 (Primary Survey Model) :   3.1878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4369
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6267
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 9.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7335 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  36.27
      Log Koc:  1.560 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+007  hours   (1.211E+006 days)
    Half-Life from Model Lake : 3.171E+008  hours   (1.321E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0484          0.92         1000       
   Water     50.1            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 812 hr

    Click to predict properties on the Chemicalize site


    Advertisement