ChemSpider 2D Image | {5-[(4-Methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid | C12H12N2O4S

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

  • Molecular FormulaC12H12N2O4S
  • Average mass280.300 Da
  • Monoisotopic mass280.051788 Da
  • ChemSpider ID2051535

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

{5-[(4-Methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid [ACD/IUPAC Name]
{5-[(4-Methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}essigsäure [German] [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 5-[(4-methylphenyl)amino]-2,4-dioxo- [ACD/Index Name]
Acide {5-[(4-méthylphényl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acétique [French] [ACD/IUPAC Name]
(2,4-Dioxo-5-p-tolylamino-thiazolidin-3-yl)-acetic acid
(5-((4-methylphenyl)amino)-2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
(5-[(4-METHYLPHENYL)AMINO]-2,4-DIOXO-1,3-THIAZOLIDIN-3-YL)ACETIC ACID
1008380-11-7 [RN]
2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
2-{5-[(4-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07297341 [DBID]
MLS000123926 [DBID]
SMR000124471 [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: 516.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 266.1±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.72
    ACD/LogD (pH 7.4): -2.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 77.1±3.0 dyne/cm
    Molar Volume: 185.7±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.76E-009 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):  189.4
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56469 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 :   2.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.368E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5077
   Biowin2 (Non-Linear Model)     :   0.1600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0379
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0570
 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):  6.35E-007 Pa (4.76E-009 mm Hg)
  Log Koa (Koawin est  ): 10.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73 
       Octanol/air (Koa) model:  0.00426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2273 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+006  hours   (1.627E+005 days)
    Half-Life from Model Lake :  4.26E+007  hours   (1.775E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0932          2.49         1000       
   Water     24.2            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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