ChemSpider 2D Image | (5E)-5-[4-(Benzyloxy)benzylidene]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidine-2,4-dione | C29H29N3O3S

(5E)-5-[4-(Benzyloxy)benzylidene]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID4821116

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[4-(Benzyloxy)benzyliden]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-[4-(Benzyloxy)benzylidene]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-[4-(Benzyloxy)benzylidène]-3-{[4-(2-méthylphényl)-1-pipérazinyl]méthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5E)-5-[4-(benzyloxy)benzylidene]-3-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-1,3-thiazolidine-2,4-dione
2,4-Thiazolidinedione, 3-[[4-(2-methylphenyl)-1-piperazinyl]methyl]-5-[[4-(phenylmethoxy)phenyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
5-(4-Benzyloxy-benzylidene)-3-(4-o-tolyl-piperazin-1-ylmethyl)-thiazolidine-2,4-dione
500191-46-8 [RN]
OADAMSHWBKPAGM-ZXVVBBHZSA-N

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

AP-845/40878033 [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: 671.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.8±34.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 145.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 256.86
    ACD/KOC (pH 5.5): 767.91
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4394.81
    ACD/KOC (pH 7.4): 13138.74
    Polar Surface Area: 78 Å2
    Polarizability: 57.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 387.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-017  (Modified Grain method)
    Subcooled liquid VP: 6.07E-014 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):  0.0253
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4138
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4745  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5644  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5216
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0647
 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):  8.09E-012 Pa (6.07E-014 mm Hg)
  Log Koa (Koawin est  ): 16.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+005 
       Octanol/air (Koa) model:  7.73E+003 
   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 = 392.4979 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.621 Min
   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
   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    :  9.137E+005
      Log Koc:  5.961 

 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 = 3.316 (BCF = 2071)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+010  hours   (4.227E+008 days)
    Half-Life from Model Lake : 1.107E+011  hours   (4.611E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00461         0.623        1000       
   Water     3.67            4.32e+003    1000       
   Soil      67.6            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 6.27e+003 hr

    Click to predict properties on the Chemicalize site


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