ChemSpider 2D Image | 3-{[Benzyl(methyl)amino]methyl}-6-methoxy-2-methylquinolin-4-ol | C20H22N2O2

3-{[Benzyl(methyl)amino]methyl}-6-methoxy-2-methylquinolin-4-ol

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID606683

More details:

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

3-{[Benzyl(methyl)amino]methyl}-6-methoxy-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Benzyl(méthyl)amino]méthyl}-6-méthoxy-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Benzyl(methyl)amino]methyl}-6-methoxy-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-{[Benzyl(methyl)amino]methyl}-6-methoxy-2-methylquinolin-4-ol
4(1H)-Quinolinone, 6-methoxy-2-methyl-3-[[methyl(phenylmethyl)amino]methyl]- [ACD/Index Name]
4-quinolinol, 6-methoxy-2-methyl-3-[[methyl(phenylmethyl)amino]methyl]-
3-[[benzyl(methyl)amino]methyl]-6-methoxy-2-methyl-1H-quinolin-4-one
3-{[benzyl(methyl)amino]methyl}-6-methoxy-2-methyl-4-quinolinol
432528-98-8 [RN]
6-methoxy-2-methyl-3-{[methylbenzylamino]methyl}quinolin-4-ol

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

EU-0077676 [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: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 29.60
ACD/KOC (pH 5.5): 152.19
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 619.01
ACD/KOC (pH 7.4): 3183.05
Polar Surface Area: 42 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 284.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-009  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  119.2
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.576 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 :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.224E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4219
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0383  (months      )
   Biowin4 (Primary Survey Model) :   3.0460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1159
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4958
 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):  4.71E-005 Pa (3.53E-007 mm Hg)
  Log Koa (Koawin est  ): 15.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0637 
       Octanol/air (Koa) model:  889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1851 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 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): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4130
      Log Koc:  3.616 

 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 = 1.065 (BCF = 11.61)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.489E+010  hours   (2.704E+009 days)
    Half-Life from Model Lake : 7.079E+011  hours   (2.95E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       3.32e-007       1.19         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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