ChemSpider 2D Image | 2-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone | C22H26N4O2

2-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID2412104

More details:

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

2-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
2-[4-(4-Méthoxyphényl)-1-pipérazinyl]-1-(5-phényl-4,5-dihydro-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-1-(5-phenyl-4,5-dihydro-pyrazol-1-yl)-ethanone
Ethanone, 1-(4,5-dihydro-5-phenyl-1H-pyrazol-1-yl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-methoxyphenyl)-4-[2-oxo-2-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethyl]piperazine
1H-pyrazole, 4,5-dihydro-1-[[4-(4-methoxyphenyl)-1-piperazinyl]acetyl]-5-phenyl-
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
2-[4-(4-methoxyphenyl)piperazinyl]-1-(5-phenyl(2-pyrazolinyl))ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10853540 [DBID]
MLS000332437 [DBID]
SMR000221660 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.2±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 110.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.14
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 16.95
    ACD/KOC (pH 7.4): 245.57
    Polar Surface Area: 48 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 312.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  16.85
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.28 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 :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.103E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4168
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8171  (months      )
   Biowin4 (Primary Survey Model) :   2.8077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3574
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  3.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.1702 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.400 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.984E+004
      Log Koc:  4.953 

 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 = 1.457 (BCF = 28.64)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.186E+011  hours   (3.827E+010 days)
    Half-Life from Model Lake : 1.002E+013  hours   (4.175E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       6.84e-007       0.947        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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