ChemSpider 2D Image | 3-[1-(4-Fluorobenzoyl)-1H-pyrazol-3-yl]-1-phenyl-4(1H)-pyridazinone | C20H13FN4O2

3-[1-(4-Fluorobenzoyl)-1H-pyrazol-3-yl]-1-phenyl-4(1H)-pyridazinone

  • Molecular FormulaC20H13FN4O2
  • Average mass360.341 Da
  • Monoisotopic mass360.102264 Da
  • ChemSpider ID1221103

More details:

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

3-[1-(4-Fluorbenzoyl)-1H-pyrazol-3-yl]-1-phenyl-4(1H)-pyridazinon [German] [ACD/IUPAC Name]
3-[1-(4-Fluorobenzoyl)-1H-pyrazol-3-yl]-1-phenyl-4(1H)-pyridazinone [ACD/IUPAC Name]
3-[1-(4-Fluorobenzoyl)-1H-pyrazol-3-yl]-1-phényl-4(1H)-pyridazinone [French] [ACD/IUPAC Name]
4(1H)-Pyridazinone, 3-[1-(4-fluorobenzoyl)-1H-pyrazol-3-yl]-1-phenyl- [ACD/Index Name]
3-[1-(4-fluorobenzoyl)-1H-pyrazol-3-yl]-1-phenyl-1,4-dihydropyridazin-4-one
318497-98-2 [RN]
MFCD01315664 [MDL number]

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

Bionet1_002838 [DBID]
ZINC01392525 [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: 562.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.1±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 56.02
    ACD/KOC (pH 5.5): 621.00
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 56.02
    ACD/KOC (pH 7.4): 621.00
    Polar Surface Area: 68 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 268.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-008 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):  3.797
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9954  (months      )
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1220
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5344
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  9.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4117 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1917
      Log Koc:  3.283 

 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 = 2.140 (BCF = 138.1)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.768E+008  hours   (1.57E+007 days)
    Half-Life from Model Lake :  4.11E+009  hours   (1.713E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00085         2.04         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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