ChemSpider 2D Image | 6-Acetyl-3-{[cyclohexyl(methyl)amino]methyl}-2-methyl-4(1H)-quinolinone | C20H26N2O2

6-Acetyl-3-{[cyclohexyl(methyl)amino]methyl}-2-methyl-4(1H)-quinolinone

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID641966

More details:

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

1-(3-{[Cyclohexyl(methyl)amino]methyl}-4-hydroxy-2-methylquinolin-6-yl)ethanone
4(1H)-Quinolinone, 6-acetyl-3-[(cyclohexylmethylamino)methyl]-2-methyl- [ACD/Index Name]
6-Acetyl-3-{[cyclohexyl(methyl)amino]methyl}-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Acétyl-3-{[cyclohexyl(méthyl)amino]méthyl}-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Acetyl-3-{[cyclohexyl(methyl)amino]methyl}-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
ethanone, 1-[3-[(cyclohexylmethylamino)methyl]-4-hydroxy-2-methyl-6-quinolinyl]-
6-acetyl-3-[(cyclohexylmethylamino)methyl]-4-hydroxy-2-methylquinoline
6-acetyl-3-[[cyclohexyl(methyl)amino]methyl]-2-methyl-1H-quinolin-4-one
785851-35-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 14.05
ACD/KOC (pH 5.5): 74.61
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 443.30
ACD/KOC (pH 7.4): 2353.75
Polar Surface Area: 49 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 282.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  82.11
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1145 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 :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.997E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1668
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0431  (months      )
   Biowin4 (Primary Survey Model) :   2.9359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3600
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 15.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  1.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.0987 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 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): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.8
      Log Koc:  2.255 

 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 = 1.189 (BCF = 15.46)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.445E+010  hours   (3.935E+009 days)
    Half-Life from Model Lake :  1.03E+012  hours   (4.293E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.4e-007        1.08         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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