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Search term: MF = 'C_{21}H_{21}N_{3}O_{2}S'
ChemSpider 2D Image | {4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}(phenyl)methanone | C21H21N3O2S

{4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}(phenyl)methanone

  • Molecular FormulaC21H21N3O2S
  • Average mass379.475 Da
  • Monoisotopic mass379.135437 Da
  • ChemSpider ID858245

More details:

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

{4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[4-(4-Méthoxyphényl)-1,3-thiazol-2-yl]-1-pipérazinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[4-(4-methoxyphenyl)-2-thiazolyl]-1-piperazinyl]phenyl- [ACD/Index Name]
[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone
{4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl}(phenyl)methanone
{4-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-piperazin-1-yl}-phenyl-methanone
1-benzoyl-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine
302905-01-7 [RN]
4-[2-(4-benzoyl-1-piperazinyl)-1,3-thiazol-4-yl]phenyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479287 [DBID]
MLS000547207 [DBID]
SMR000115429 [DBID]
ZINC00643447 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.3±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 45.11
    ACD/KOC (pH 5.5): 380.48
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.47
    ACD/KOC (pH 7.4): 1201.67
    Polar Surface Area: 74 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 301.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  1.453
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.083E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0154  (months      )
   Biowin4 (Primary Survey Model) :   3.2997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0183
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9244
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 19.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  2.8E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7425 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.525E+004
      Log Koc:  4.547 

 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 = 2.411 (BCF = 257.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.853E+013  hours   (2.022E+012 days)
    Half-Life from Model Lake : 5.295E+014  hours   (2.206E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.16e-008       3.79         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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