ChemSpider 2D Image | ethyl 4-[({(2E)-2-[(4-ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoate | C22H23N3O5S

ethyl 4-[({(2E)-2-[(4-ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoate

  • Molecular FormulaC22H23N3O5S
  • Average mass441.500 Da
  • Monoisotopic mass441.135834 Da
  • ChemSpider ID2213479

More details:

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

4-[(2-{2-[(4-Éthoxyphényl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
benzoic acid, 4-[[2-[(2E)-2-[(4-ethoxyphenyl)imino]-2,5-dihydro-4-hydroxy-5-thiazolyl]acetyl]amino]-, ethyl ester
Benzoic acid, 4-[[2-[(2E)-2-[(4-ethoxyphenyl)imino]-4-oxo-5-thiazolidinyl]acetyl]amino]-, ethyl ester
Benzoic acid, 4-[[2-[2-[(4-ethoxyphenyl)amino]-4,5-dihydro-4-oxo-5-thiazolyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
ethyl 4-[({(2E)-2-[(4-ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoate
Ethyl 4-[({2-[(4-ethoxyphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({2-[(4-ethoxyphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
496040-71-2 [RN]
ethyl 4-(2-{2-[(4-ethoxyphenyl)azamethylene]-4-oxo-1,3-thiazolidin-5-yl}acetylamino)benzoate
ethyl 4-[({(2E)-2-[(4-ethoxyphenyl)imino]-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl}acetyl)amino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 118.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.56
    ACD/KOC (pH 5.5): 1602.03
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.56
    ACD/KOC (pH 7.4): 1602.06
    Polar Surface Area: 131 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 332.7±7.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  6.108
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -17.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8198
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1164  (months      )
   Biowin4 (Primary Survey Model) :   3.6139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1338
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4649
 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):  4.4E-010 Pa (3.3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+003 
       Octanol/air (Koa) model:  2.54E+007 
   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 =  81.5074 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 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    :  8.374E+004
      Log Koc:  4.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.501 (BCF = 31.68)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.194E+015  hours   (2.998E+014 days)
    Half-Life from Model Lake : 7.848E+016  hours   (3.27E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       4.9e-007        3.15         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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