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

Molecular FormulaC₂₈H₂₇N₃O₂S
Average mass469.598 Da
Monoisotopic mass469.182404 Da
ChemSpider ID1129234

- Double-bond stereo

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Names and Synonyms

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

(5Z)-2-[4-(Diphenylmethyl)-1-piperazinyl]-5-(4-methoxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]

(5Z)-2-[4-(Diphenylmethyl)-1-piperazinyl]-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]

(5Z)-2-[4-(Diphénylméthyl)-1-pipérazinyl]-5-(4-méthoxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]

(5Z)-2-[4-(diphenylmethyl)piperazin-1-yl]-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one

4(5H)-Thiazolone, 2-[4-(diphenylmethyl)-1-piperazinyl]-5-[(4-methoxyphenyl)methylene]-, (5Z)- [ACD/Index Name]

(5Z)-2-(4-benzhydrylpiperazin-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one

2-(4-benzhydryl-1-piperazinyl)-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one

377057-26-6 [RN]

AC1LQCGE

AKOS000348013

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	613.8±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	91.1±3.0 kJ/mol
Flash Point:	325.0±34.3 °C
Index of Refraction:	1.648
Molar Refractivity:	139.7±0.5 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.81
ACD/LogD (pH 5.5):	4.73
ACD/BCF (pH 5.5):	2196.28
ACD/KOC (pH 5.5):	8018.93
ACD/LogD (pH 7.4):	4.84
ACD/BCF (pH 7.4):	2778.92
ACD/KOC (pH 7.4):	10146.20
Polar Surface Area:	70 Å²
Polarizability:	55.4±0.5 10^-24cm³
Surface Tension:	49.1±7.0 dyne/cm
Molar Volume:	384.0±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.1241
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23042 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]:  1.608E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.973
      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)    :  -0.3837
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5605
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 21.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  2.31E+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 = 255.1917 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 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    :  1.315E+008
      Log Koc:  8.119 

 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 = 2.866 (BCF = 735.1)
       log Kow used: 4.63 (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:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       4.92e-008       0.934        1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

Click to predict properties on the Chemicalize site

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

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