ChemSpider 2D Image | (4Z)-2-Phenyl-4-{[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene}-1,3-oxazol-5(4H)-one | C24H16N4O2

(4Z)-2-Phenyl-4-{[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene}-1,3-oxazol-5(4H)-one

  • Molecular FormulaC24H16N4O2
  • Average mass392.409 Da
  • Monoisotopic mass392.127319 Da
  • ChemSpider ID1718792

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-Phenyl-4-{[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylen}-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-2-Phenyl-4-{[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene}-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-2-Phényl-4-{[1-phényl-3-(3-pyridinyl)-1H-pyrazol-4-yl]méthylène}-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 2-phenyl-4-[[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene]-, (4Z)- [ACD/Index Name]
2-Phenyl-4-(1-phenyl-3-pyridin-3-yl-1H-pyrazol-4-ylmethylene)-4H-oxazol-5-one

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

ZINC04724551 [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: 605.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.96
ACD/KOC (pH 5.5): 1937.88
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.65
ACD/KOC (pH 7.4): 1942.70
Polar Surface Area: 69 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 304.8±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  1.617
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.311E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8365
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0156
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5804
 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):  7.04E-009 Pa (5.28E-011 mm Hg)
  Log Koa (Koawin est  ): 18.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  426 
       Octanol/air (Koa) model:  6.11E+005 
   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 =  50.7541 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.607E+006
      Log Koc:  6.206 

 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 = 2.297 (BCF = 198.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+013  hours   (6.334E+011 days)
    Half-Life from Model Lake : 1.658E+014  hours   (6.909E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       1.68e-005       3.65         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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