ChemSpider 2D Image | 6-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-phenylquinolin-4-ol | C23H26N2O

6-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-phenylquinolin-4-ol

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID2069983

More details:

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

4(1H)-Quinolinone, 6-methyl-3-[(3-methyl-1-piperidinyl)methyl]-2-phenyl- [ACD/Index Name]
4-Quinolinol, 6-methyl-3-[(3-methyl-1-piperidinyl)methyl]-2-phenyl-
6-Methyl-3-[(3-methyl-1-piperidinyl)methyl]-2-phenyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Méthyl-3-[(3-méthyl-1-pipéridinyl)méthyl]-2-phényl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Methyl-3-[(3-methyl-1-piperidinyl)methyl]-2-phenyl-4(1H)-quinolinone [ACD/IUPAC Name]
6-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-phenylquinolin-4-ol
442150-30-3 [RN]
6-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-phenylquinolin-4-olate
6-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-phenyl-1H-quinolin-4-one
6-methyl-3-[(3-methylpiperidyl)methyl]-2-phenylquinolin-4-ol

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 501.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.42
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 15.71
    ACD/KOC (pH 5.5): 38.69
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 528.45
    ACD/KOC (pH 7.4): 1301.45
    Polar Surface Area: 32 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 309.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-008 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):  2.72
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   2.8656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1950
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3197
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 16.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  5.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7213 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.443E+004
      Log Koc:  4.809 

 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 = 2.415 (BCF = 260.2)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.414E+009  hours   (3.089E+008 days)
    Half-Life from Model Lake : 8.088E+010  hours   (3.37E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       1.11e-005       0.85         1000       
   Water     5.59            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  23.1            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement