ChemSpider 2D Image | 5-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4(5H)-one | C25H24FN5O2

5-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4(5H)-one

  • Molecular FormulaC25H24FN5O2
  • Average mass445.489 Da
  • Monoisotopic mass445.191406 Da
  • ChemSpider ID18477318

More details:

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

5-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4(5H)-one [ACD/IUPAC Name]
5-{2-[4-(4-Fluorophényl)-1-pipérazinyl]-2-oxoéthyl}-2-(4-méthylphényl)pyrazolo[1,5-a]pyrazin-4(5H)-one [French] [ACD/IUPAC Name]
5-{2-[4-(4-Fluorphenyl)-1-piperazinyl]-2-oxoethyl}-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4(5H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrazin-4(5H)-one, 5-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-2-(4-methylphenyl)- [ACD/Index Name]
[941938-25-6] [RN]
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4(5H)-one
5-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-2-p-tolyl-5H-pyrazolo[1,5-a]pyrazin-4-one
941938-25-6 [RN]
MFCD09249222

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.0±31.5 °C
    Index of Refraction: 1.667
    Molar Refractivity: 125.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.14
    ACD/KOC (pH 5.5): 743.54
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.37
    ACD/KOC (pH 7.4): 745.91
    Polar Surface Area: 62 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 336.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  10.21
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.071E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -14.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0048
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1713
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2063
 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):  1.22E-009 Pa (9.13E-012 mm Hg)
  Log Koa (Koawin est  ): 16.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  2.23E+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 = 177.6174 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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    :  4.157E+004
      Log Koc:  4.619 

 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 = 1.277 (BCF = 18.93)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+013  hours   (5.149E+011 days)
    Half-Life from Model Lake : 1.348E+014  hours   (5.617E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.19e-005       1.3          1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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