ChemSpider 2D Image | (2E,5Z)-5-(3-Chloro-5-ethoxy-4-hydroxybenzylidene)-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one | C23H25ClN2O4S

(2E,5Z)-5-(3-Chloro-5-ethoxy-4-hydroxybenzylidene)-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one

  • Molecular FormulaC23H25ClN2O4S
  • Average mass460.974 Da
  • Monoisotopic mass460.122345 Da
  • ChemSpider ID1414483

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5Z)-5-(3-Chlor-5-ethoxy-4-hydroxybenzyliden)-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2E,5Z)-5-(3-Chloro-5-ethoxy-4-hydroxybenzylidene)-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2E,5Z)-5-(3-Chloro-5-éthoxy-4-hydroxybenzylidène)-2-[(4-éthoxyphényl)imino]-3-propyl-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylene]-2-[(4-ethoxyphenyl)imino]-3-propyl-, (2E,5Z)- [ACD/Index Name]
(2E,5Z)-5-(3-chloro-5-ethoxy-4-hydroxybenzylidene)-2-((4-ethoxyphenyl)imino)-3-propylthiazolidin-4-one
443875-56-7 [RN]
5-(3-Chloro-5-ethoxy-4-hydroxy-benzylidene)-2-(4-ethoxy-phenylimino)-3-propyl-thiazolidin-4-one

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

AN-989/40683643 [DBID]
ZINC08438838 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 595.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 314.0±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 124.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4415.70
    ACD/KOC (pH 5.5): 14103.53
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2378.50
    ACD/KOC (pH 7.4): 7596.81
    Polar Surface Area: 97 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 361.3±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.1217
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -17.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8598  (months      )
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4782
 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):  6.25E-010 Pa (4.69E-012 mm Hg)
  Log Koa (Koawin est  ): 21.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+003 
       Octanol/air (Koa) model:  1.47E+009 
   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 =  99.0085 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.707E+006
      Log Koc:  6.232 

 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 = 2.923 (BCF = 837.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.986E+015  hours   (2.494E+014 days)
    Half-Life from Model Lake :  6.53E+016  hours   (2.721E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       3.03e-007       2.16         1000       
   Water     7.14            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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