ChemSpider 2D Image | 5-Methyl-3-phenyl-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}-1,2-oxazole-4-carboxamide | C28H26N4O3


  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID2257905

More details:

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

4-Isoxazolecarboxamide, 5-methyl-3-phenyl-N-[2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
5-Methyl-3-phenyl-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Methyl-3-phenyl-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
5-Méthyl-3-phényl-N-{2-[(4-phényl-1-pipérazinyl)carbonyl]phényl}-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.9±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 134.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.65
ACD/KOC (pH 5.5): 1905.58
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.46
ACD/KOC (pH 7.4): 1911.36
Polar Surface Area: 79 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 366.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-016  (Modified Grain method)
    Subcooled liquid VP: 2.65E-013 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):  0.2469
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.196E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -16.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0513
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7741  (months      )
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2720
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1260
 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):  3.53E-011 Pa (2.65E-013 mm Hg)
  Log Koa (Koawin est  ): 20.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+004 
       Octanol/air (Koa) model:  5.14E+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 = 216.2853 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  1.121E+006
      Log Koc:  6.049 

 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 = 2.614 (BCF = 411.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.428E+014  hours   (2.261E+013 days)
    Half-Life from Model Lake : 5.921E+015  hours   (2.467E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       8.16e-005       1.19         1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3e+003 hr


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