ChemSpider 2D Image | 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE | C16H15N5O3S

3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE

  • Molecular FormulaC16H15N5O3S
  • Average mass357.387 Da
  • Monoisotopic mass357.089569 Da
  • ChemSpider ID4450816
  • Double-bond stereo - Double-bond stereo


More details:






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

3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
Benzenesulfonamide, N-(aminoiminomethyl)-4-[[(Z)-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]amino]- [ACD/Index Name]
N-Carbamimidoyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
N-Carbamimidoyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide [ACD/IUPAC Name]
N-Carbamimidoyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
1-[4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine
1-[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine
1-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene]sulfonyl}guanidine
LS5
Oxindole-Based Inhibitor 101

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.75
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.71
Polar Surface Area: 146 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 71.4±7.0 dyne/cm
Molar Volume: 229.9±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.79E-011 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):  224.7
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2611.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.511E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -20.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5538
   Biowin2 (Non-Linear Model)     :   0.2172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2202  (months      )
   Biowin4 (Primary Survey Model) :   3.4292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3102
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8466
 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):  6.39E-009 Pa (4.79E-011 mm Hg)
  Log Koa (Koawin est  ): 20.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  470 
       Octanol/air (Koa) model:  1.81E+008 
   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 = 109.4743 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 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    :  1.179E+004
      Log Koc:  4.071 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+019  hours   (1.106E+018 days)
    Half-Life from Model Lake : 2.896E+020  hours   (1.206E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.61e-011       1.99         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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