Found 95 results

Search term: MF = 'C_{25}H_{16}ClN_{3}O_{2}'
ChemSpider 2D Image | (4Z)-4-{[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-phenyl-1,3-oxazol-5(4H)-one | C25H16ClN3O2

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

  • Molecular FormulaC25H16ClN3O2
  • Average mass425.866 Da
  • Monoisotopic mass425.093109 Da
  • ChemSpider ID1553311

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-{[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-{[3-(4-Chlorophényl)-1-phényl-1H-pyrazol-4-yl]méthylène}-2-phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
(4Z)-4-{[3-(4-Chlorphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}-2-phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-2-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
(4Z)-4-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-2-phenyl-1,3-oxazol-5(4H)-one
(4Z)-4-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
4-((3-(4-CHLOROPHENYL)-1-PH-1H-PYRAZOL-4-YL)METHYLENE)-2-PH-1,3-OXAZOL-5(4H)-ONE
4-[3-(4-Chloro-phenyl)-1-phenyl-1H-pyrazol-4-ylmethylene]-2-phenyl-4H-oxazol-5-one
MFCD01909570

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 607.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 321.1±34.3 °C
Index of Refraction: 1.672
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9422.77
ACD/KOC (pH 5.5): 24339.23
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9422.79
ACD/KOC (pH 7.4): 24339.28
Polar Surface Area: 56 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 325.5±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.02725
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4629
 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):  3.16E-009 Pa (2.37E-011 mm Hg)
  Log Koa (Koawin est  ): 17.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  949 
       Octanol/air (Koa) model:  7.46E+004 
   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 =  48.2271 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.661 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    :  2.603E+006
      Log Koc:  6.416 

 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 = 3.709 (BCF = 5112)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+010  hours   (1.165E+009 days)
    Half-Life from Model Lake : 3.051E+011  hours   (1.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.00722         3.78         1000       
   Water     3.31            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 4.47e+003 hr

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