ChemSpider 2D Image | 3-({5-[(2,4-Dimethylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid | C19H18N2O4S

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

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID2850769

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

3-({5-[(2,4-Dimethylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoesäure [German] [ACD/IUPAC Name]
3-({5-[(2,4-Dimethylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid [ACD/IUPAC Name]
Acide 3-({5-[(2,4-diméthylphényl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[5-[(2,4-dimethylphenyl)amino]-2,4-dioxo-3-thiazolidinyl]methyl]- [ACD/Index Name]
3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
3-{[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}benzoic acid
496019-82-0 [RN]
AC1MUB0K
AGN-PC-0K2DZW
CHEMBL1891404
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-893/40872491 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 608.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 321.6±34.3 °C
    Index of Refraction: 1.701
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 4.61
    ACD/KOC (pH 5.5): 43.76
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.22
    Polar Surface Area: 112 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 260.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.4355
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3122 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 :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6236
   Biowin2 (Non-Linear Model)     :   0.3585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1838  (months      )
   Biowin4 (Primary Survey Model) :   3.0756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5556
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 14.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  104 
   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 = 117.4531 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 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    :  376.2
      Log Koc:  2.575 

 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: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+008  hours   (1.544E+007 days)
    Half-Life from Model Lake : 4.044E+009  hours   (1.685E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0443          2.19         1000       
   Water     10.2            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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