ChemSpider 2D Image | (5E)-5-[4-(Benzyloxy)benzylidene]-2-(4-benzyl-1-piperazinyl)-1,3-thiazol-4(5H)-one | C28H27N3O2S

(5E)-5-[4-(Benzyloxy)benzylidene]-2-(4-benzyl-1-piperazinyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC28H27N3O2S
  • Average mass469.598 Da
  • Monoisotopic mass469.182404 Da
  • ChemSpider ID4664593

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[4-(Benzyloxy)benzyliden]-2-(4-benzyl-1-piperazinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-[4-(Benzyloxy)benzylidene]-2-(4-benzyl-1-piperazinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-5-[4-(Benzyloxy)benzylidène]-2-(4-benzyl-1-pipérazinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[[4-(phenylmethoxy)phenyl]methylene]-2-[4-(phenylmethyl)-1-piperazinyl]-, (5E)- [ACD/Index Name]
(5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
(5E)-5-[4-(benzyloxy)benzylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
429656-72-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 633.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.2±34.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 139.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1010.98
    ACD/KOC (pH 5.5): 3779.54
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2517.01
    ACD/KOC (pH 7.4): 9409.80
    Polar Surface Area: 70 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 384.9±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):  631.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.1074
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.4910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8925  (months      )
   Biowin4 (Primary Survey Model) :   2.9691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4858
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5287
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 22.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  2.77E+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 = 251.1420 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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
   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    :  1.343E+008
      Log Koc:  8.128 

 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 = 837.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+016  hours   (4.763E+014 days)
    Half-Life from Model Lake : 1.247E+017  hours   (5.196E+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       7.51e-008       0.948        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

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