ChemSpider 2D Image | ethyl 3-[(dibutylamino)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate | C22H32N2O3

ethyl 3-[(dibutylamino)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate

  • Molecular FormulaC22H32N2O3
  • Average mass372.501 Da
  • Monoisotopic mass372.241302 Da
  • ChemSpider ID1276139

More details:

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

3-[(Dibutylamino)méthyl]-2-méthyl-4-oxo-1,4-dihydro-6-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
6-Quinolinecarboxylic acid, 3-[(dibutylamino)methyl]-1,4-dihydro-2-methyl-4-oxo-, ethyl ester [ACD/Index Name]
6-quinolinecarboxylic acid, 3-[(dibutylamino)methyl]-4-hydroxy-2-methyl-, ethyl ester
Ethyl 3-[(dibutylamino)methyl]-2-methyl-4-oxo-1,4-dihydro-6-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 3-[(dibutylamino)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate
Ethyl-3-[(dibutylamino)methyl]-2-methyl-4-oxo-1,4-dihydro-6-chinolincarboxylat [German] [ACD/IUPAC Name]
450388-34-8 [RN]
ethyl 3-((dibutylamino)methyl)-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 46.62
ACD/KOC (pH 5.5): 113.87
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 2380.05
ACD/KOC (pH 7.4): 5813.08
Polar Surface Area: 59 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 352.8±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  1.476
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.184E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.7116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2445
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7687
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  6.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9809 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 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): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5141
      Log Koc:  3.711 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.532E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.219  years  
  Kb Half-Life at pH 7:      62.186  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.512 (BCF = 325.1)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.107E+009  hours   (2.961E+008 days)
    Half-Life from Model Lake : 7.753E+010  hours   (3.23E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       1.18e-005       1.23         1000       
   Water     6.77            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  26.9            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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