ChemSpider 2D Image | 3-{[benzyl(ethyl)amino]methyl}-6-ethyl-2-methylquinolin-4-ol | C22H26N2O

3-{[benzyl(ethyl)amino]methyl}-6-ethyl-2-methylquinolin-4-ol

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID612642

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

3-{[Benzyl(ethyl)amino]methyl}-6-ethyl-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Benzyl(éthyl)amino]méthyl}-6-éthyl-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Benzyl(ethyl)amino]methyl}-6-ethyl-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-{[benzyl(ethyl)amino]methyl}-6-ethyl-2-methylquinolin-4-ol
4(1H)-Quinolinone, 6-ethyl-3-[[ethyl(phenylmethyl)amino]methyl]-2-methyl- [ACD/Index Name]
4-Quinolinol, 6-ethyl-3-[[ethyl(phenylmethyl)amino]methyl]-2-methyl-
3-[(Benzyl-ethyl-amino)-methyl]-6-ethyl-2-methyl-1H-quinolin-4-one
3-[[benzyl(ethyl)amino]methyl]-6-ethyl-2-methyl-1H-quinolin-4-one
3-{[benzyl(ethyl)amino]methyl}-6-ethyl-2-methyl-4-quinolinol
3-{[benzyl(ethyl)amino]methyl}-6-ethyl-2-methylquinolin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41078724 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 462.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 196.72
    ACD/KOC (pH 5.5): 549.87
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 4900.19
    ACD/KOC (pH 7.4): 13696.87
    Polar Surface Area: 32 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 309.4±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  5.853
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6383 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 :   5.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -10.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3389
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9950  (months      )
   Biowin4 (Primary Survey Model) :   2.8829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3533
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7696
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 15.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7844 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 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): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.508E+004
      Log Koc:  4.545 

 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 = 2.180 (BCF = 151.4)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+009  hours   (8.371E+007 days)
    Half-Life from Model Lake : 2.192E+010  hours   (9.132E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       1.58e-005       1.08         1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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