ChemSpider 2D Image | 4-({(Z)-[5-(Dimethylamino)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]methyl}amino)benzenesulfonamide | C17H18N4O3S

4-({(Z)-[5-(Dimethylamino)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]methyl}amino)benzenesulfonamide

  • Molecular FormulaC17H18N4O3S
  • Average mass358.415 Da
  • Monoisotopic mass358.109955 Da
  • ChemSpider ID5021543

  • Double-bond stereo - Double-bond stereo

More details:

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

4-({(Z)-[5-(Dimethylamino)-2-oxo-1,2-dihydro-3H-indol-3-yliden]methyl}amino)benzolsulfonamid [German] [ACD/IUPAC Name]
4-({(Z)-[5-(Dimethylamino)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]methyl}amino)benzenesulfonamide [ACD/IUPAC Name]
4-({(Z)-[5-(Diméthylamino)-2-oxo-1,2-dihydro-3H-indol-3-ylidène]méthyl}amino)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(Z)-[5-(dimethylamino)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]methyl]amino]- [ACD/Index Name]
(Z)-4-((5-(dimethylamino)-2-oxoindolin-3-ylidene)methylamino)benzenesulfonamide
GW416469X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272414/
Oxindole-Based Inhibitor 48

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 33.19
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.21
ACD/KOC (pH 7.4): 112.42
Polar Surface Area: 113 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 242.5±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1333
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -17.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3481
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.1397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4055
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9851
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  3.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.7786 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.028E+004
      Log Koc:  4.012 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+016  hours   (4.722E+014 days)
    Half-Life from Model Lake : 1.236E+017  hours   (5.152E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.45e-009       1.07         1000       
   Water     46              1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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