ChemSpider 2D Image | {4-[4-(Benzyloxy)phenyl]-1-piperazinyl}[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone | C28H26ClN3O3

{4-[4-(Benzyloxy)phenyl]-1-piperazinyl}[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

  • Molecular FormulaC28H26ClN3O3
  • Average mass487.977 Da
  • Monoisotopic mass487.166260 Da
  • ChemSpider ID861043

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

{4-[4-(Benzyloxy)phenyl]-1-piperazinyl}[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone [ACD/IUPAC Name]
{4-[4-(Benzyloxy)phényl]-1-pipérazinyl}[3-(2-chlorophényl)-5-méthyl-1,2-oxazol-4-yl]méthanone [French] [ACD/IUPAC Name]
{4-[4-(Benzyloxy)phenyl]-1-piperazinyl}[3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-yl]methanon [German] [ACD/IUPAC Name]
Methanone, [3-(2-chlorophenyl)-5-methyl-4-isoxazolyl][4-[4-(phenylmethoxy)phenyl]-1-piperazinyl]- [ACD/Index Name]
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
[4-(4-Benzyloxy-phenyl)-piperazin-1-yl]-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanone
{4-[4-(benzyloxy)phenyl]piperazin-1-yl}[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
1-[4-(benzyloxy)phenyl]-4-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}piperazine
3-(2-chlorophenyl)-5-methylisoxazol-4-yl 4-[4-(phenylmethoxy)phenyl]piperazinyl ketone
438197-21-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017667 [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: 704.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 379.9±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 135.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 631.28
    ACD/KOC (pH 5.5): 3511.11
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 634.09
    ACD/KOC (pH 7.4): 3526.76
    Polar Surface Area: 59 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 384.0±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.02045
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.697E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -15.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.3008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3249
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9125
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  6.75E+007 
   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 = 193.3269 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.957E+006
      Log Koc:  6.597 

 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 = 3.467 (BCF = 2929)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.648E+013  hours   (2.353E+012 days)
    Half-Life from Model Lake : 6.161E+014  hours   (2.567E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       3.4e-006        1.33         1000       
   Water     2.14            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  24.7            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


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