ChemSpider 2D Image | [2-(4-Ethylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone | C26H25N5O

[2-(4-Ethylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H25N5O
  • Average mass423.510 Da
  • Monoisotopic mass423.205902 Da
  • ChemSpider ID2205210

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

[2-(4-Ethylphenyl)-4-chinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(4-Éthylphényl)-4-quinoléinyl][4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(4-Ethylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Methanone, [2-(4-ethylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
[2-(4-Ethyl-phenyl)-quinolin-4-yl]-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
[2-(4-ETHYLPHENYL)QUINOLIN-4-YL]-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)METHANONE
[2-(4-ethylphenyl)quinolin-4-yl][4-(pyrimidin-2-yl)piperazin-1-yl]methanone
2-(4-ethylphenyl)(4-quinolyl) 4-pyrimidin-2-ylpiperazinyl ketone
2-(4-ETHYLPHENYL)-4-[4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL]QUINOLINE
2-(4-ethylphenyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0050022 [DBID]
ZINC02750456 [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: 677.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.4±34.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 649.59
    ACD/KOC (pH 5.5): 3368.33
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 809.03
    ACD/KOC (pH 7.4): 4195.08
    Polar Surface Area: 62 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 341.7±3.0 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-014  (Modified Grain method)
    Subcooled liquid VP: 3.16E-011 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):  0.5649
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6055
   Biowin2 (Non-Linear Model)     :   0.1235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8794  (months      )
   Biowin4 (Primary Survey Model) :   3.0856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3838
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6332
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  4.73E+005 
   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 =  76.3143 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 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    :  3.512E+005
      Log Koc:  5.546 

 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 = 2.535 (BCF = 342.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.995E+012  hours   (2.498E+011 days)
    Half-Life from Model Lake : 6.539E+013  hours   (2.725E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       4.76e-005       3.36         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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