ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone | C22H26N4O

2-(4-Benzyl-1-piperazinyl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone

  • Molecular FormulaC22H26N4O
  • Average mass362.468 Da
  • Monoisotopic mass362.210663 Da
  • ChemSpider ID2253908

More details:

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

2-(4-Benzyl-1-piperazinyl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-1-(5-phényl-4,5-dihydro-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4,5-dihydro-5-phenyl-1H-pyrazol-1-yl)-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-(5-phenyl(2-pyrazolinyl))-2-[4-benzylpiperazinyl]ethan-1-one
1-benzyl-4-[2-oxo-2-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethyl]piperazine
1H-pyrazole, 4,5-dihydro-5-phenyl-1-[[4-(phenylmethyl)-1-piperazinyl]acetyl]-
2-(4-benzylpiperazin-1-yl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
2-(4-benzylpiperazin-1-yl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
2-(4-Benzyl-piperazin-1-yl)-1-(5-phenyl-4,5-dihydro-pyrazol-1-yl)-ethanone
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 514.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 109.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.35
    ACD/KOC (pH 5.5): 20.10
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 16.96
    ACD/KOC (pH 7.4): 252.23
    Polar Surface Area: 39 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 306.9±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  56.96
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1718.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4206
   Biowin2 (Non-Linear Model)     :   0.0481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9326  (months      )
   Biowin4 (Primary Survey Model) :   2.7585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3587
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3404
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1009 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+006
      Log Koc:  6.011 

 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 = 1.068 (BCF = 11.69)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+012  hours   (6.451E+010 days)
    Half-Life from Model Lake : 1.689E+013  hours   (7.037E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       2.29e-007       1.15         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement