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Search term: MF = 'C_{21}H_{21}N_{3}OS'
ChemSpider 2D Image | [4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl](phenyl)methanone | C21H21N3OS

[4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl](phenyl)methanone

  • Molecular FormulaC21H21N3OS
  • Average mass363.476 Da
  • Monoisotopic mass363.140533 Da
  • ChemSpider ID4471357

More details:

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

[4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl](phenyl)methanone [ACD/IUPAC Name]
[4-(5-Méthyl-4-phényl-1,3-thiazol-2-yl)-1-pipérazinyl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(5-methyl-4-phenyl-2-thiazolyl)-1-piperazinyl]phenyl- [ACD/Index Name]
[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl](phenyl)methanone
[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-phenylmethanone
1-benzoyl-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)piperazine
4-(5-methyl-4-phenyl(1,3-thiazol-2-yl))piperazinyl phenyl ketone
MFCD08142185
piperazine, 1-benzoyl-4-(5-methyl-4-phenyl-2-thiazolyl)-

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

A4143/0176534 [DBID]
ZINC06668129 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 554.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.4±32.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 74.28
    ACD/KOC (pH 5.5): 490.55
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 331.07
    ACD/KOC (pH 7.4): 2186.40
    Polar Surface Area: 65 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 294.0±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-011  (Modified Grain method)
    Subcooled liquid VP: 5.86E-009 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):  0.7274
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3601 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -13.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8902
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0561  (months      )
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1249
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1764
 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):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 18.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  4.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4892 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.189E+004
      Log Koc:  4.913 

 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 = 2.770 (BCF = 588.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+012  hours   (1.062E+011 days)
    Half-Life from Model Lake :  2.78E+013  hours   (1.158E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       4.35e-007       4.89         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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