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Search term: O=C1Nc2ccc(cc2\C1=C\Nc1ccc2CS(=O)(=O)Cc2c1)-c1cnco1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE | C20H15N3O4S

3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE

  • Molecular FormulaC20H15N3O4S
  • Average mass393.416 Da
  • Monoisotopic mass393.078339 Da
  • ChemSpider ID4450814

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-{[(2,2-Dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylen}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-{[(2,2-Dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-{[(2,2-Dioxydo-1,3-dihydro-2-benzothiophén-5-yl)amino]méthylène}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[[(1,3-dihydro-2,2-dioxidobenzo[c]thien-5-yl)amino]methylene]-1,3-dihydro-5-(5-oxazolyl)-, (3Z)- [ACD/Index Name]
3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2λ⁶-benzothiophene-2,2-dione
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2λ6-benzothiophene-2,2-dione
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2λ⁶-benzothiophene-2,2-dione
LS3
Oxindole-Based Inhibitor 109

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

Density: 1.6±0.1 g/cm3
Boiling Point: 756.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.736
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 129.38
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 129.38
Polar Surface Area: 110 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 252.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  840.5
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -19.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.1426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1406  (months      )
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5288
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8612
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 20.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  1.14E+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 = 201.1737 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  1.218E+005
      Log Koc:  5.086 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.301E+018  hours   (1.792E+017 days)
    Half-Life from Model Lake : 4.692E+019  hours   (1.955E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.64e-010       1.16         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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