ChemSpider 2D Image | Ethyl 4-[benzyl(methyl)amino]-6-methyl-3-quinolinecarboxylate | C21H22N2O2

Ethyl 4-[benzyl(methyl)amino]-6-methyl-3-quinolinecarboxylate

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID606803

More details:

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

3-Quinolinecarboxylic acid, 6-methyl-4-[methyl(phenylmethyl)amino]-, ethyl ester [ACD/Index Name]
4-[Benzyl(méthyl)amino]-6-méthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[benzyl(methyl)amino]-6-methyl-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
Ethyl-4-[benzyl(methyl)amino]-6-methyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
440090-76-6 [RN]
ethyl 4-(benzyl(methyl)amino)-6-methylquinoline-3-carboxylate

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

EU-0010918 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.6±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 51.56
    ACD/KOC (pH 5.5): 151.83
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 1834.02
    ACD/KOC (pH 7.4): 5400.96
    Polar Surface Area: 42 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 286.1±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.06309
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9595 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -9.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7400
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0861
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2199
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 15.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8364 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.148E+005
      Log Koc:  5.498 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.886 (BCF = 7683)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+008  hours   (5.349E+006 days)
    Half-Life from Model Lake :   1.4E+009  hours   (5.835E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.000131        3.26         1000       
   Water     3.4             900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  47.3            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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