ChemSpider 2D Image | [7-Chloro-8-methyl-2-(4-methylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone | C26H24ClN5O

[7-Chloro-8-methyl-2-(4-methylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H24ClN5O
  • Average mass457.955 Da
  • Monoisotopic mass457.166931 Da
  • ChemSpider ID1660621

More details:

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

[7-Chlor-8-methyl-2-(4-methylphenyl)-4-chinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[7-Chloro-8-méthyl-2-(4-méthylphényl)-4-quinoléinyl][4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[7-Chloro-8-methyl-2-(4-methylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Methanone, [7-chloro-8-methyl-2-(4-methylphenyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
(7-Chloro-8-methyl-2-p-tolyl-quinolin-4-yl)-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
[7-chloro-8-methyl-2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
[7-chloro-8-methyl-2-(4-methylphenyl)quinolin-4-yl][4-(pyrimidin-2-yl)piperazin-1-yl]methanone
777870-95-8 [RN]
7-CHLORO-8-METHYL-2-(4-METHYLPHENYL)-4-[4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL]QUINOLINE
7-chloro-8-methyl-2-(4-methylphenyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02868168 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 703.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 379.3±35.7 °C
    Index of Refraction: 1.663
    Molar Refractivity: 130.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1592.99
    ACD/KOC (pH 5.5): 6425.46
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1958.17
    ACD/KOC (pH 7.4): 7898.45
    Polar Surface Area: 62 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 353.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.08645
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4613
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3583
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3868
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 19.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  3.85E+006 
   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 =  73.9945 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 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    :  4.969E+005
      Log Koc:  5.696 

 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 = 3.074 (BCF = 1187)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+013  hours   (4.21E+011 days)
    Half-Life from Model Lake : 1.102E+014  hours   (4.593E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       3.09e-005       3.47         1000       
   Water     3.07            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 9.23e+003 hr

    Click to predict properties on the Chemicalize site


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