ChemSpider 2D Image | (5-Methyl-3-phenyl-1,2-oxazol-4-yl)[4-(4-nitrophenyl)-1-piperazinyl]methanone | C21H20N4O4

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

  • Molecular FormulaC21H20N4O4
  • Average mass392.408 Da
  • Monoisotopic mass392.148468 Da
  • ChemSpider ID2137882

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

(5-Methyl-3-phenyl-1,2-oxazol-4-yl)[4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)[4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Méthyl-3-phényl-1,2-oxazol-4-yl)[4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (5-methyl-3-phenyl-4-isoxazolyl)[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
(5-methyl-3-phenyl-1,2-oxazol-4-yl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
(5-Methyl-3-phenyl-isoxazol-4-yl)-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
(5-methyl-3-phenyl-isoxazol-4-yl)-[4-(4-nitrophenyl)piperazino]methanone
1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-(4-nitrophenyl)piperazine
313392-70-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0028288.P001 [DBID]
CBMicro_028454 [DBID]
EU-0036706 [DBID]
ZINC04900951 [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: 663.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.0±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.52
    ACD/KOC (pH 5.5): 783.51
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.52
    ACD/KOC (pH 7.4): 783.54
    Polar Surface Area: 95 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 299.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  5.693
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -14.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4433
   Biowin2 (Non-Linear Model)     :   0.0973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8005  (months      )
   Biowin4 (Primary Survey Model) :   3.0270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4068
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5132
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 17.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  1.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7281 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.64E+004
      Log Koc:  4.984 

 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 = 1.453 (BCF = 28.36)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+013  hours   (1.888E+012 days)
    Half-Life from Model Lake : 4.942E+014  hours   (2.059E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.9e-007        3.35         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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