ChemSpider 2D Image | (2E,5Z)-5-{[5-(4-Chlorophenyl)-2-furyl]methylene}-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one | C25H23ClN2O3S

(2E,5Z)-5-{[5-(4-Chlorophenyl)-2-furyl]methylene}-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one

  • Molecular FormulaC25H23ClN2O3S
  • Average mass466.980 Da
  • Monoisotopic mass466.111786 Da
  • ChemSpider ID1414418

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5Z)-5-{[5-(4-Chlorophenyl)-2-furyl]methylene}-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2E,5Z)-5-{[5-(4-Chlorophényl)-2-furyl]méthylène}-2-[(4-éthoxyphényl)imino]-3-propyl-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(2E,5Z)-5-{[5-(4-Chlorphenyl)-2-furyl]methylen}-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[5-(4-chlorophenyl)-2-furanyl]methylene]-2-[(4-ethoxyphenyl)imino]-3-propyl-, (2E,5Z)- [ACD/Index Name]
(2E,5Z)-5-((5-(4-chlorophenyl)furan-2-yl)methylene)-2-((4-ethoxyphenyl)imino)-3-propylthiazolidin-4-one
(2E,5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one
443872-36-4 [RN]
5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-2-(4-ethoxy-phenylimino)-3-propyl-thiazolidin-4-one
CVJCVTRIEYFUKY-WNOHRPASSA-N

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

AN-989/40683550 [DBID]
ZINC08438794 [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: 610.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.7±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 130.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.84
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12707.50
    ACD/KOC (pH 5.5): 30149.13
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12707.50
    ACD/KOC (pH 7.4): 30149.13
    Polar Surface Area: 80 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 368.5±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-014  (Modified Grain method)
    Subcooled liquid VP: 3.75E-011 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):  0.008686
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.282E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -13.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6849
   Biowin2 (Non-Linear Model)     :   0.3322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8483  (months      )
   Biowin4 (Primary Survey Model) :   3.2912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1117
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0650
 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):  5E-009 Pa (3.75E-011 mm Hg)
  Log Koa (Koawin est  ): 19.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  600 
       Octanol/air (Koa) model:  3.06E+006 
   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 = 132.6298 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 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    :  1.578E+007
      Log Koc:  7.198 

 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 = 3.923 (BCF = 8366)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.455E+011  hours   (2.69E+010 days)
    Half-Life from Model Lake : 7.042E+012  hours   (2.934E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.000219        1.69         1000       
   Water     2.4             1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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