ChemSpider 2D Image | 3-{[3-(2-Carboxyethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoic acid | C13H12N2O6S

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

  • Molecular FormulaC13H12N2O6S
  • Average mass324.309 Da
  • Monoisotopic mass324.041595 Da
  • ChemSpider ID2405651

More details:

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

3-{[3-(2-Carboxyethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoesäure [German] [ACD/IUPAC Name]
3-{[3-(2-Carboxyethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoic acid [ACD/IUPAC Name]
3-Thiazolidinepropanoic acid, 5-[(3-carboxyphenyl)amino]-2,4-dioxo- [ACD/Index Name]
Acide 3-{[3-(2-carboxyéthyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoïque [French] [ACD/IUPAC Name]
1008704-23-1 [RN]
3-((3-(2-carboxyethyl)-2,4-dioxothiazolidin-5-yl)amino)benzoic acid
3-[[3-(2-carboxyethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
3-[3-(2-Carboxy-ethyl)-2,4-dioxo-thiazolidin-5-ylamino]-benzoic acid

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

BAS 06262492 [DBID]
EU-0050315 [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: 646.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 344.6±34.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): -1.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 149 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 90.8±3.0 dyne/cm
    Molar Volume: 198.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  337
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12734 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 :   3.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -13.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6090
   Biowin2 (Non-Linear Model)     :   0.3922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2919
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7203
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 15.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  899 
   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 =  65.6559 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 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    :  33.88
      Log Koc:  1.530 

 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: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+012  hours   (1.44E+011 days)
    Half-Life from Model Lake : 3.771E+013  hours   (1.571E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000289        3.91         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr

    Click to predict properties on the Chemicalize site


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