ChemSpider 2D Image | 4-Acetamidophenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate | C13H12N2O5S

4-Acetamidophenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate

  • Molecular FormulaC13H12N2O5S
  • Average mass308.310 Da
  • Monoisotopic mass308.046692 Da
  • ChemSpider ID575299

More details:






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

(2,4-Dioxo-1,3-thiazolidin-5-yl)acétate de 4-acétamidophényle [French] [ACD/IUPAC Name]
4-Acetamidophenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate [ACD/IUPAC Name]
4-Acetamidophenyl (4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)acetate
4-Acetamidophenyl-(2,4-dioxo-1,3-thiazolidin-5-yl)acetat [German] [ACD/IUPAC Name]
5-thiazoleacetic acid, 2,5-dihydro-4-hydroxy-2-oxo-, 4-(acetylamino)phenyl ester
5-Thiazolidineacetic acid, 2,4-dioxo-, 4-(acetylamino)phenyl ester [ACD/Index Name]
(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
(4-Hydroxy-2-oxo-2,5-dihydro-thiazol-5-yl)-acetic acid 4-acetylamino-phenyl ester
2-(2,4-diketothiazolidin-5-yl)acetic acid (4-acetamidophenyl) ester
361158-19-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_000101 [DBID]
MLS000036950 [DBID]
SMR000035684 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 607.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.4±24.6 °C
    Index of Refraction: 1.625
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 40.58
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.39
    Polar Surface Area: 127 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 213.4±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) =  -0.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  635.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  275.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
        Subcooled liquid VP: 8.56E-012 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):  551.4
           log Kow used: -0.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13089 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
           Thiazolidinones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.77E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.074E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.01  (KowWin est)
      Log Kaw used:  -13.140  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.130
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9851
       Biowin2 (Non-Linear Model)     :   0.9955
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8373  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3604
       Biowin6 (MITI Non-Linear Model):   0.0960
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0442
     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):  1.14E-009 Pa (8.56E-012 mm Hg)
      Log Koa (Koawin est  ): 13.130
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.63E+003 
           Octanol/air (Koa) model:  3.31 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.9474 E-12 cm3/molecule-sec
          Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.763 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    :  14.9
          Log Koc:  1.173 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.821E-001  L/mol-sec
      Kb Half-Life at pH 8:      44.054  days   
      Kb Half-Life at pH 7:       1.206  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.808E+011  hours   (2.42E+010 days)
        Half-Life from Model Lake : 6.336E+012  hours   (2.64E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00494         9.53         1000       
       Water     45.8            900          1000       
       Soil      54.1            1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 977 hr
    
    
    
    
                        

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