ChemSpider 2D Image | (E)-5-(3-allyl-4-hydroxy-5-methoxybenzylidene)-3-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thiazolidine-2,4-dione | C26H27N3O5S

(E)-5-(3-allyl-4-hydroxy-5-methoxybenzylidene)-3-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thiazolidine-2,4-dione

  • Molecular FormulaC26H27N3O5S
  • Average mass493.575 Da
  • Monoisotopic mass493.167145 Da
  • ChemSpider ID7791217

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(3-Allyl-4-hydroxy-5-methoxybenzyliden)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-(3-Allyl-4-hydroxy-5-méthoxybenzylidène)-3-[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5E)-5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
(E)-5-(3-allyl-4-hydroxy-5-methoxybenzylidene)-3-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thiazolidine-2,4-dione
2,4-Thiazolidinedione, 5-[[4-hydroxy-3-methoxy-5-(2-propen-1-yl)phenyl]methylene]-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-, (5E)- [ACD/Index Name]
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
(5E)-5-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
444779-73-1 [RN]
5-(3-allyl-4-hydroxy-5-methoxybenzylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41139979 [DBID]
ZINC08395998 [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: 698.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.9±3.0 kJ/mol
    Flash Point: 375.9±34.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 136.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.53
    ACD/KOC (pH 5.5): 982.42
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.60
    ACD/KOC (pH 7.4): 964.59
    Polar Surface Area: 116 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 366.9±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-019  (Modified Grain method)
    Subcooled liquid VP: 4.61E-016 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):  0.453
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -18.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9479
   Biowin2 (Non-Linear Model)     :   0.8809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2997
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9473
 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):  6.15E-014 Pa (4.61E-016 mm Hg)
  Log Koa (Koawin est  ): 21.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+007 
       Octanol/air (Koa) model:  1.82E+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 = 300.3182 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.643 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  8.391E+004
      Log Koc:  4.924 

 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 = 2.221 (BCF = 166.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.408E+016  hours   (2.67E+015 days)
    Half-Life from Model Lake :  6.99E+017  hours   (2.913E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.000177        0.775        1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.06            3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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