ChemSpider 2D Image | (5Z)-5-(3,4-Dimethoxybenzylidene)-2-[4-(diphenylmethyl)-1-piperazinyl]-1,3-thiazol-4(5H)-one | C29H29N3O3S

(5Z)-5-(3,4-Dimethoxybenzylidene)-2-[4-(diphenylmethyl)-1-piperazinyl]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID4670103

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(3,4-Dimethoxybenzyliden)-2-[4-(diphenylmethyl)-1-piperazinyl]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(3,4-Dimethoxybenzylidene)-2-[4-(diphenylmethyl)-1-piperazinyl]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-(3,4-Diméthoxybenzylidène)-2-[4-(diphénylméthyl)-1-pipérazinyl]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-(3,4-dimethoxybenzylidene)-2-[4-(diphenylmethyl)piperazin-1-yl]-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 5-[(3,4-dimethoxyphenyl)methylene]-2-[4-(diphenylmethyl)-1-piperazinyl]-, (5Z)- [ACD/Index Name]
(5Z)-2-(4-benzhydrylpiperazin-1-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
2-(4-Benzhydryl-piperazin-1-yl)-5-(3,4-dimethoxy-benzylidene)-thiazol-4-one
377061-91-1 [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: 632.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.2±34.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 145.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1616.03
    ACD/KOC (pH 5.5): 6439.48
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2043.02
    ACD/KOC (pH 7.4): 8140.93
    Polar Surface Area: 80 Å2
    Polarizability: 57.7±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 405.6±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-015  (Modified Grain method)
    Subcooled liquid VP: 3.9E-012 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):  0.188
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -18.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8244
   Biowin2 (Non-Linear Model)     :   0.8564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7680  (months      )
   Biowin4 (Primary Survey Model) :   3.0029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2856
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3666
 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):  5.2E-010 Pa (3.9E-012 mm Hg)
  Log Koa (Koawin est  ): 22.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E+003 
       Octanol/air (Koa) model:  1.45E+010 
   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 = 253.2922 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  9.554E+007
      Log Koc:  7.980 

 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 = 2.531 (BCF = 339.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+017  hours   (8.274E+015 days)
    Half-Life from Model Lake : 2.166E+018  hours   (9.027E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.39e-008       0.941        1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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