ChemSpider 2D Image | (5E)-5-[4-(Hexyloxy)benzylidene]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidine-2,4-dione | C28H35N3O3S

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

  • Molecular FormulaC28H35N3O3S
  • Average mass493.661 Da
  • Monoisotopic mass493.239899 Da
  • ChemSpider ID17581849

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[4-(Hexyloxy)benzyliden]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-[4-(Hexyloxy)benzylidene]-3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-[4-(Hexyloxy)benzylidène]-3-{[4-(2-méthylphényl)-1-pipérazinyl]méthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5E)-5-[4-(hexyloxy)benzylidene]-3-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-1,3-thiazolidine-2,4-dione
2,4-Thiazolidinedione, 5-[[4-(hexyloxy)phenyl]methylene]-3-[[4-(2-methylphenyl)-1-piperazinyl]methyl]-, (5E)- [ACD/Index Name]
5-(4-Hexyloxy-benzylidene)-3-(4-o-tolyl-piperazin-1-ylmethyl)-thiazolidine-2,4-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.1±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 143.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 747.57
ACD/KOC (pH 5.5): 1650.09
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 12782.73
ACD/KOC (pH 7.4): 28214.93
Polar Surface Area: 78 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 409.2±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-016  (Modified Grain method)
    Subcooled liquid VP: 3.05E-013 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):  0.00635
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10602 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 :   6.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3970
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7640  (months      )
   Biowin4 (Primary Survey Model) :   2.8372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2418
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0658
 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):  4.07E-011 Pa (3.05E-013 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+004 
       Octanol/air (Koa) model:  832 
   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 = 401.8438 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.164 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    :  4.848E+005
      Log Koc:  5.686 

 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 = 3.892 (BCF = 7795)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+008  hours   (8.225E+006 days)
    Half-Life from Model Lake : 2.153E+009  hours   (8.973E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00761         0.609        1000       
   Water     3.15            1.44e+003    1000       
   Soil      38.1            2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

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