ChemSpider 2D Image | 6-Acetyl-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-quinolinone | C19H24N2O2

6-Acetyl-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-quinolinone

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID641958

More details:

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

1-{4-Hydroxy-2-methyl-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl}ethanone
4(1H)-Quinolinone, 6-acetyl-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
6-Acetyl-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Acétyl-2-méthyl-3-[(4-méthyl-1-pipéridinyl)méthyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Acetyl-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-quinolinone [ACD/IUPAC Name]
ethanone, 1-[4-hydroxy-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-6-quinolinyl]-
1-{4-hydroxy-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-6-quinolinyl}ethanone
6-acetyl-2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1H-quinolin-4-one
6-acetyl-4-hydroxy-2-methyl-3-[(4-methylpiperidyl)methyl]quinoline
785851-27-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.62
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 40.80
ACD/KOC (pH 7.4): 250.74
Polar Surface Area: 49 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 280.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.6E-007 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):  261.1
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2347.2 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 :   8.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -12.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1735
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0741  (months      )
   Biowin4 (Primary Survey Model) :   2.9562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0577
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2400
 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):  7.47E-005 Pa (5.6E-007 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.7693 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.2
      Log Koc:  2.678 

 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 = 0.811 (BCF = 6.472)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+011  hours   (5.097E+009 days)
    Half-Life from Model Lake : 1.334E+012  hours   (5.56E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.28e-007       1.12         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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