ChemSpider 2D Image | (4Z)-2-(4-Fluorophenyl)-4-(1-{[2-(4-hydroxyphenyl)ethyl]amino}ethylidene)-5-(4-methoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one | C26H24FN3O3

(4Z)-2-(4-Fluorophenyl)-4-(1-{[2-(4-hydroxyphenyl)ethyl]amino}ethylidene)-5-(4-methoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC26H24FN3O3
  • Average mass445.486 Da
  • Monoisotopic mass445.180176 Da
  • ChemSpider ID12267141

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(4-Fluorophenyl)-4-(1-{[2-(4-hydroxyphenyl)ethyl]amino}ethylidene)-5-(4-methoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-2-(4-Fluorophényl)-4-(1-{[2-(4-hydroxyphényl)éthyl]amino}éthylidène)-5-(4-méthoxyphényl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4Z)-2-(4-Fluorphenyl)-4-(1-{[2-(4-hydroxyphenyl)ethyl]amino}ethyliden)-5-(4-methoxyphenyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(4-fluorophenyl)-2,4-dihydro-4-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethylidene]-5-(4-methoxyphenyl)-, (4Z)- [ACD/Index Name]
(4Z)-2-(4-fluorophenyl)-4-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-5-(4-methoxyphenyl)pyrazol-3-one
2-(4-Fluoro-phenyl)-4-{1-[2-(4-hydroxy-phenyl)-ethylamino]-ethylidene}-5-(4-methoxy-phenyl)-2,4-dihydro-pyrazol-3-one
884421-62-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 608.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 321.7±34.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 124.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 4.81
    ACD/KOC (pH 5.5): 31.04
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 72.21
    ACD/KOC (pH 7.4): 466.36
    Polar Surface Area: 74 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 359.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-015  (Modified Grain method)
    Subcooled liquid VP: 2.92E-012 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):  0.1393
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9822 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -16.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1817
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7556  (months      )
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2099
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1280
 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):  3.89E-010 Pa (2.92E-012 mm Hg)
  Log Koa (Koawin est  ): 21.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+003 
       Octanol/air (Koa) model:  8.34E+008 
   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 = 169.6303 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.247E+006
      Log Koc:  6.628 

 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 = 3.482 (BCF = 3031)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.37E+014  hours   (2.654E+013 days)
    Half-Life from Model Lake : 6.949E+015  hours   (2.895E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       3.53e-006       1.42         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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