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ChemSpider 2D Image | 6-Methyl-N-(1-methyl-4-piperidinyl)-2-(2-pyridinyl)-4-quinolinecarboxamide | C22H24N4O

6-Methyl-N-(1-methyl-4-piperidinyl)-2-(2-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID1059326

More details:

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

4-Quinolinecarboxamide, 6-methyl-N-(1-methyl-4-piperidinyl)-2-(2-pyridinyl)- [ACD/Index Name]
6-Methyl-N-(1-methyl-4-piperidinyl)-2-(2-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Méthyl-N-(1-méthyl-4-pipéridinyl)-2-(2-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Methyl-N-(1-methyl-4-piperidinyl)-2-(2-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Methyl-2-pyridin-2-yl-quinoline-4-carboxylic acid (1-methyl-piperidin-4-yl)-amide
6-methyl-N-(1-methylpiperidin-4-yl)-2-(pyridin-2-yl)quinoline-4-carboxamide
6-methyl-N-(1-methylpiperidin-4-yl)-2-pyridin-2-ylquinoline-4-carboxamide
713119-81-4 [RN]
MFCD05999739

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

MLS000065404 [DBID]
SMR000079205 [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: 575.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.0±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 107.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.30
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 5.29
    ACD/KOC (pH 7.4): 60.13
    Polar Surface Area: 58 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 291.8±5.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-010 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):  15.57
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.051E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -17.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4809
   Biowin2 (Non-Linear Model)     :   0.0628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8046  (months      )
   Biowin4 (Primary Survey Model) :   3.1578  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1530
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8210
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 20.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  1.59E+008 
   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 = 124.1014 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 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    :  7.774E+005
      Log Koc:  5.891 

 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 = 1.587 (BCF = 38.62)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.158E+016  hours   (1.316E+015 days)
    Half-Life from Model Lake : 3.445E+017  hours   (1.435E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       7.71e-010       2.07         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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