ChemSpider 2D Image | N-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}-N-ethyl-1-butanaminium | C24H31N2O2

N-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}-N-ethyl-1-butanaminium

  • Molecular FormulaC24H31N2O2
  • Average mass379.515 Da
  • Monoisotopic mass379.238007 Da
  • ChemSpider ID3843012

  • Charge - Charge

More details:

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

3-Quinolinemethanaminium, N-butyl-N-ethyl-1,4-dihydro-2-methyl-4-oxo-6-(phenylmethoxy)- [ACD/Index Name]
N-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-chinolinyl]methyl}-N-ethyl-1-butanaminium [German] [ACD/IUPAC Name]
N-{[6-(Benzyloxy)-2-méthyl-4-oxo-1,4-dihydro-3-quinoléinyl]méthyl}-N-éthyl-1-butanaminium [French] [ACD/IUPAC Name]
N-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}-N-ethyl-1-butanaminium [ACD/IUPAC Name]

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

ZINC04422604 [DBID]

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

Density:
Boiling Point: 516.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 25.92
ACD/KOC (pH 5.5): 72.27
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1321.65
ACD/KOC (pH 7.4): 3684.21
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1.148
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39718 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 :   5.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -11.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5036
   Biowin2 (Non-Linear Model)     :   0.2577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0851
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7096
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 17.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  2.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3685 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.007E+004
      Log Koc:  4.700 

 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 = 2.577 (BCF = 377.9)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+010  hours   (9.436E+008 days)
    Half-Life from Model Lake :  2.47E+011  hours   (1.029E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       8.97e-006       1.1          1000       
   Water     4.69            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  29.9            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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