ChemSpider 2D Image | (5E)-3-{[(4-Bromo-2-methylphenyl)amino]methyl}-5-(4-methylbenzylidene)-1,3-thiazolidine-2,4-dione | C19H17BrN2O2S

(5E)-3-{[(4-Bromo-2-methylphenyl)amino]methyl}-5-(4-methylbenzylidene)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC19H17BrN2O2S
  • Average mass417.319 Da
  • Monoisotopic mass416.019409 Da
  • ChemSpider ID1397106

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-{[(4-Brom-2-methylphenyl)amino]methyl}-5-(4-methylbenzyliden)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-3-{[(4-Bromo-2-methylphenyl)amino]methyl}-5-(4-methylbenzylidene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-3-{[(4-Bromo-2-méthylphényl)amino]méthyl}-5-(4-méthylbenzylidène)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-[[(4-bromo-2-methylphenyl)amino]methyl]-5-[(4-methylphenyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-3-[(4-bromo-2-methylanilino)methyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
3-[(4-bromo-2-methylanilino)methyl]-5-(4-methylbenzylidene)-1,3-thiazolidine-2,4-dione
3-{[(4-Bromo-2-methylphenyl)amino]methyl}-5-(4-methylbenzylidene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
354557-34-9 [RN]
5740-13-6 [RN]
FPYYPTMNCFMNNV-LICLKQGHSA-N

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

AM-879/11833014 [DBID]
BIM-0029948.P001 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 571.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±32.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1849.30
    ACD/KOC (pH 5.5): 7587.09
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1849.97
    ACD/KOC (pH 7.4): 7589.84
    Polar Surface Area: 75 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 273.7±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.2173
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3141
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8563  (months      )
   Biowin4 (Primary Survey Model) :   2.8467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3243
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9008
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9739 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 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    :  1.283E+004
      Log Koc:  4.108 

 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 = 2.944 (BCF = 878.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.98E+005  hours   (2.492E+004 days)
    Half-Life from Model Lake : 6.524E+006  hours   (2.718E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0455          2.18         1000       
   Water     10.3            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  17.2            1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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