ChemSpider 2D Image | 3-({5-[(4-Chlorophenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid | C17H13ClN2O4S

3-({5-[(4-Chlorophenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid

  • Molecular FormulaC17H13ClN2O4S
  • Average mass376.814 Da
  • Monoisotopic mass376.028442 Da
  • ChemSpider ID3019778

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

3-({5-[(4-Chlorophenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid [ACD/IUPAC Name]
3-({5-[(4-Chlorphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoesäure [German] [ACD/IUPAC Name]
Acide 3-({5-[(4-chlorophényl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[5-[(4-chlorophenyl)amino]-2,4-dioxo-3-thiazolidinyl]methyl]- [ACD/Index Name]
3-[[(5S)-5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
3-[[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
3-[5-(4-Chloro-phenylamino)-2,4-dioxo-thiazolidin-3-ylmethyl]-benzoic acid
3-{[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}benzoic acid
496019-79-5 [RN]
AC1MXL51
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-893/40872487 [DBID]
EU-0079737 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 639.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 340.5±34.3 °C
    Index of Refraction: 1.733
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 5.54
    ACD/KOC (pH 5.5): 49.90
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.39
    Polar Surface Area: 112 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 81.5±3.0 dyne/cm
    Molar Volume: 240.0±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-014  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.9645
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -10.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3288
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1128  (months      )
   Biowin4 (Primary Survey Model) :   3.0381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1609
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  2.75E-009 Pa (2.06E-011 mm Hg)
  Log Koa (Koawin est  ): 14.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  60.4 
   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 =  65.5327 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 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    :  227.5
      Log Koc:  2.357 

 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: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.143E+008  hours   (2.56E+007 days)
    Half-Life from Model Lake : 6.702E+009  hours   (2.792E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0723          3.92         1000       
   Water     11.4            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  6.53            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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