ChemSpider 2D Image | 3-(4-Bromobenzyl)-5-[(2,4-dimethylphenyl)amino]-1,3-thiazolidine-2,4-dione | C18H17BrN2O2S

3-(4-Bromobenzyl)-5-[(2,4-dimethylphenyl)amino]-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H17BrN2O2S
  • Average mass405.309 Da
  • Monoisotopic mass404.019409 Da
  • ChemSpider ID3916249

More details:

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

2,4-Thiazolidinedione, 3-[(4-bromophenyl)methyl]-5-[(2,4-dimethylphenyl)amino]- [ACD/Index Name]
3-(4-Brombenzyl)-5-[(2,4-dimethylphenyl)amino]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
3-(4-Bromobenzyl)-5-[(2,4-dimethylphenyl)amino]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
3-(4-Bromobenzyl)-5-[(2,4-diméthylphényl)amino]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
1009338-93-5 [RN]
3-(4-Bromo-benzyl)-5-(2,4-dimethyl-phenylamino)-thiazolidine-2,4-dione
3-[(4-bromophenyl)methyl]-5-(2,4-dimethylanilino)-1,3-thiazolidine-2,4-dione

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 552.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.1±32.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 459.77
    ACD/KOC (pH 5.5): 2801.88
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 459.78
    ACD/KOC (pH 7.4): 2801.92
    Polar Surface Area: 75 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 264.2±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  0.03654
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -5.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3198
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8828  (months      )
   Biowin4 (Primary Survey Model) :   2.8640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3874
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8212
 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):  4.68E-008 Pa (3.51E-010 mm Hg)
  Log Koa (Koawin est  ): 11.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.1 
       Octanol/air (Koa) model:  0.0536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1067 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6956
      Log Koc:  3.842 

 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 = 3.709 (BCF = 5121)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+004  hours   (815.9 days)
    Half-Life from Model Lake : 2.138E+005  hours   (8908 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0274          2.19         1000       
   Water     4.03            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  52.4            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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