ChemSpider 2D Image | N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl-1,2-oxazole-3-carboxamide | C20H16N4O2

N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl-1,2-oxazole-3-carboxamide

  • Molecular FormulaC20H16N4O2
  • Average mass344.367 Da
  • Monoisotopic mass344.127319 Da
  • ChemSpider ID843764

More details:

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

3-Isoxazolecarboxamide, N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl- [ACD/Index Name]
N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
N-(3-Méthyl-1-phényl-1H-pyrazol-5-yl)-5-phényl-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
897544-15-9 [RN]
ANJOIWRLBINDGZ-UHFFFAOYSA-N
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl-3-isoxazolecarboxamide
N-(5-methyl-2-phenylpyrazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide

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

AN-329/43211301 [DBID]
MLS000050752 [DBID]
SMR000078283 [DBID]
ZINC00614613 [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: 503.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.3±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 99.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.11
    ACD/KOC (pH 5.5): 1110.03
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.11
    ACD/KOC (pH 7.4): 1109.98
    Polar Surface Area: 73 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 268.2±7.0 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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-012  (Modified Grain method)
    Subcooled liquid VP: 7.61E-010 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):  4.59
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -15.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1046
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0457
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8124
 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):  1.01E-007 Pa (7.61E-010 mm Hg)
  Log Koa (Koawin est  ): 19.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  1.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  2.729E+004
      Log Koc:  4.436 

 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 = 2.153 (BCF = 142.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+014  hours   (1.671E+013 days)
    Half-Life from Model Lake : 4.374E+015  hours   (1.822E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       3.73e-008       1.28         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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