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

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

  • Molecular FormulaC26H25N5O
  • Average mass423.510 Da
  • Monoisotopic mass423.205902 Da
  • ChemSpider ID3816612

More details:

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

[2-(2,4-Dimethylphenyl)-4-chinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(2,4-Diméthylphényl)-4-quinoléinyl][4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(2,4-Dimethylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Methanone, [2-(2,4-dimethylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
[2-(2,4-Dimethyl-phenyl)-quinolin-4-yl]-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
[2-(2,4-dimethylphenyl)quinolin-4-yl][4-(pyrimidin-2-yl)piperazin-1-yl]methanone
2-(2,4-dimethylphenyl)(4-quinolyl) 4-pyrimidin-2-ylpiperazinyl ketone
MFCD03397337

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 355.9±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 610.50
ACD/KOC (pH 5.5): 3206.72
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 772.97
ACD/KOC (pH 7.4): 4060.13
Polar Surface Area: 62 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 341.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.06  (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):  0.5058
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.944E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6601
   Biowin2 (Non-Linear Model)     :   0.2006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8045  (months      )
   Biowin4 (Primary Survey Model) :   3.0171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2538
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0800
 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  ): 18.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  6.55E+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 =  80.8515 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.588 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    :  3.005E+005
      Log Koc:  5.478 

 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 = 2.578 (BCF = 378.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.215E+012  hours   (3.006E+011 days)
    Half-Life from Model Lake : 7.871E+013  hours   (3.28E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       3.93e-005       3.18         1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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