ChemSpider 2D Image | {4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-fluorophenyl)methanone | C22H22FN5O3

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-fluorophenyl)methanone

  • Molecular FormulaC22H22FN5O3
  • Average mass423.440 Da
  • Monoisotopic mass423.170654 Da
  • ChemSpider ID2177766

More details:

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

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-fluorophenyl)methanone [ACD/IUPAC Name]
{4-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}(2-fluorophényl)méthanone [French] [ACD/IUPAC Name]
{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl](2-fluorophenyl)- [ACD/Index Name]
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}(2-fluorophenyl)methanone
{4-[3-(3,5-Dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-(2-fluoro-phenyl)-methanone
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-4-(2-fluorobenzoyl)piperazine
4-[3-(3,5-dimethylpyrazolyl)-4-nitrophenyl]piperazinyl 2-fluorophenyl ketone
401631-84-3 [RN]

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

A2643/0112580 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 643.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.8±31.5 °C
    Index of Refraction: 1.653
    Molar Refractivity: 114.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.90
    ACD/KOC (pH 5.5): 1630.97
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.92
    ACD/KOC (pH 7.4): 1631.15
    Polar Surface Area: 87 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 313.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-012  (Modified Grain method)
    Subcooled liquid VP: 4.73E-010 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):  1.141
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.571E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4548
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4485
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0078
 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):  6.31E-008 Pa (4.73E-010 mm Hg)
  Log Koa (Koawin est  ): 20.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.6 
       Octanol/air (Koa) model:  1.46E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.0604 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.798E+004
      Log Koc:  4.447 

 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 = 1.908 (BCF = 80.98)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+016  hours   (4.97E+014 days)
    Half-Life from Model Lake : 1.301E+017  hours   (5.422E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       5.73e-010       1.04         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

    Click to predict properties on the Chemicalize site


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