ChemSpider 2D Image | (3Z)-3-{2-[(4-Bromophenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}-1-methyl-1,3-dihydro-2H-indol-2-one | C18H12BrN3O2S

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

  • Molecular FormulaC18H12BrN3O2S
  • Average mass414.276 Da
  • Monoisotopic mass412.983337 Da
  • ChemSpider ID1299305

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-{2-[(4-Bromophenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}-1-methyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-{2-[(4-Bromophényl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidène}-1-méthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3Z)-3-{2-[(4-Bromphenyl)amino]-4-oxo-1,3-thiazol-5(4H)-yliden}-1-methyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[2-[(4-bromophenyl)amino]-4-oxo-5(4H)-thiazolylidene]-1,3-dihydro-1-methyl-, (3Z)- [ACD/Index Name]
(3Z)-3-[(2E)-2-[(4-bromophenyl)imino]-4-hydroxy-1,3-thiazol-5(2H)-ylidene]-1-methyl-1,3-dihydro-2H-indol-2-one
(3Z)-3-{(2E)-2-[(4-bromophenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}-1-methyl-1,3-dihydro-2H-indol-2-one
(5Z)-2-(4-bromoanilino)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazol-4-one
2-[(4-bromophenyl)amino]-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-1,3-thiazolin-4-one
3-[2-(4-Bromo-phenylamino)-4-oxo-4H-thiazol-5-ylidene]-1-methyl-1,3-dihydro-indol-2-one
3-[2-[(4-bromophenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene]-1-methyl-1,3-dihydro-2H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15539360 [DBID]
ZINC00947926 [DBID]
ZINC02087930 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 493.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.3±31.5 °C
    Index of Refraction: 1.757
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.67
    ACD/KOC (pH 5.5): 680.56
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.67
    ACD/KOC (pH 7.4): 680.56
    Polar Surface Area: 87 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 249.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  2.519
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4164
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9585  (months      )
   Biowin4 (Primary Survey Model) :   3.1936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3185
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8526
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 17.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  5.51E+004 
   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 =  39.6325 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.239 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    :  1.547E+005
      Log Koc:  5.190 

 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 = 2.001 (BCF = 100.3)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+012  hours   (1.407E+011 days)
    Half-Life from Model Lake : 3.683E+013  hours   (1.534E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.1e-005        4.33         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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