ChemSpider 2D Image | [6-Chloro-2-(4-pyridinyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone | C22H22ClN3O

[6-Chloro-2-(4-pyridinyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone

  • Molecular FormulaC22H22ClN3O
  • Average mass379.883 Da
  • Monoisotopic mass379.145142 Da
  • ChemSpider ID12594041

More details:

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

[6-Chlor-2-(4-pyridinyl)-4-chinolinyl](3,5-dimethyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[6-Chloro-2-(4-pyridinyl)-4-quinoléinyl](3,5-diméthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[6-Chloro-2-(4-pyridinyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone [ACD/IUPAC Name]
Methanone, [6-chloro-2-(4-pyridinyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)- [ACD/Index Name]
(6-chloro-2-pyridin-4-ylquinolin-4-yl)-(3,5-dimethylpiperidin-1-yl)methanone
(6-Chloro-2-pyridin-4-yl-quinolin-4-yl)-(3,5-dimethyl-piperidin-1-yl)-methanone
[6-chloro-2-(pyridin-4-yl)quinolin-4-yl](3,5-dimethylpiperidin-1-yl)methanone
3,5-dimethylpiperidyl 6-chloro-2-(4-pyridyl)(4-quinolyl) ketone
6-chloro-4-[(3,5-dimethyl-1-piperidinyl)carbonyl]-2-(4-pyridinyl)quinoline
724750-03-2 [RN]
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: 571.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.21
    ACD/KOC (pH 5.5): 2291.51
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 347.33
    ACD/KOC (pH 7.4): 2292.26
    Polar Surface Area: 46 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 312.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-009 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):  0.8768
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -14.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4398
   Biowin2 (Non-Linear Model)     :   0.0340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8847  (months      )
   Biowin4 (Primary Survey Model) :   3.3210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1681
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6967
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  6.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3111 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.235E+006
      Log Koc:  6.092 

 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 = 2.606 (BCF = 404.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.168E+012  hours   (2.57E+011 days)
    Half-Life from Model Lake : 6.729E+013  hours   (2.804E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.1e-007        7.07         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement