ChemSpider 2D Image | (4Z)-2-(4-Fluorophenyl)-4-[1-(4-morpholinylamino)ethylidene]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one | C21H21FN4O2

(4Z)-2-(4-Fluorophenyl)-4-[1-(4-morpholinylamino)ethylidene]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC21H21FN4O2
  • Average mass380.415 Da
  • Monoisotopic mass380.164856 Da
  • ChemSpider ID12267119

  • 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-(4-morpholinylamino)ethylidene]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-2-(4-Fluorophényl)-4-[1-(4-morpholinylamino)éthylidène]-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4Z)-2-(4-Fluorphenyl)-4-[1-(4-morpholinylamino)ethyliden]-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(4-fluorophenyl)-2,4-dihydro-4-[1-(4-morpholinylamino)ethylidene]-5-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-2-(4-fluorophenyl)-4-[1-(morpholin-4-ylamino)ethylidene]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4Z)-2-(4-fluorophenyl)-4-[1-(morpholin-4-ylamino)ethylidene]-5-phenylpyrazol-3-one
2-(4-Fluoro-phenyl)-4-[1-(morpholin-4-ylamino)-ethylidene]-5-phenyl-2,4-dihydro-pyrazol-3-one
884435-64-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.2±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 105.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.82
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 12.79
    ACD/KOC (pH 7.4): 187.23
    Polar Surface Area: 57 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 293.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-011  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  13.17
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4628
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9649  (months      )
   Biowin4 (Primary Survey Model) :   3.3075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6205
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6215
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  2.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5418 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
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.427E+004
      Log Koc:  4.646 

 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 = 1.543 (BCF = 34.88)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.173E+012  hours   (2.572E+011 days)
    Half-Life from Model Lake : 6.734E+013  hours   (2.806E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.36e-007       1.42         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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