ChemSpider 2D Image | 3-{5-[(4-Ethoxyphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoic acid | C14H16N2O5S

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

  • Molecular FormulaC14H16N2O5S
  • Average mass324.352 Da
  • Monoisotopic mass324.078003 Da
  • ChemSpider ID2405652

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

3-{5-[(4-Ethoxyphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoic acid [ACD/IUPAC Name]
3-{5-[(4-Ethoxyphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}propansäure [German] [ACD/IUPAC Name]
3-Thiazolidinepropanoic acid, 5-[(4-ethoxyphenyl)amino]-2,4-dioxo- [ACD/Index Name]
Acide 3-{5-[(4-éthoxyphényl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoïque [French] [ACD/IUPAC Name]
1008680-39-4 [RN]
3-(5-((4-ethoxyphenyl)amino)-2,4-dioxothiazolidin-3-yl)propanoic acid
3-[(5R)-5-(4-ethoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
3-[5-(4-ethoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
3-[5-(4-Ethoxy-phenylamino)-2,4-dioxo-thiazolidin-3-yl]-propionic acid
AC1MK96J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06262493 [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: 559.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 292.3±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.72
    ACD/LogD (pH 7.4): -1.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 226.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 5.9E-010 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):  86.62
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8692.3 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 :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.3514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1599
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5792
 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):  7.87E-008 Pa (5.9E-010 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.1 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5713 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.861E+008  hours   (3.692E+007 days)
    Half-Life from Model Lake : 9.666E+009  hours   (4.028E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0204          2.66         1000       
   Water     18.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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