ChemSpider 2D Image | 3-Ethyl 6-methyl 4-[(3-pyridinylmethyl)amino]-3,6-quinolinedicarboxylate | C20H19N3O4

3-Ethyl 6-methyl 4-[(3-pyridinylmethyl)amino]-3,6-quinolinedicarboxylate

  • Molecular FormulaC20H19N3O4
  • Average mass365.383 Da
  • Monoisotopic mass365.137543 Da
  • ChemSpider ID987835

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

3,6-Quinolinedicarboxylic acid, 4-[(3-pyridinylmethyl)amino]-, 3-ethyl 6-methyl ester [ACD/Index Name]
3-Ethyl 6-methyl 4-[(3-pyridinylmethyl)amino]-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
3-Ethyl-6-methyl-4-[(3-pyridinylmethyl)amino]-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
4-[(3-Pyridinylméthyl)amino]-3,6-quinoléinedicarboxylate de 3-éthyle et de 6-méthyle [French] [ACD/IUPAC Name]
3-ethyl 6-methyl 4-[(pyridin-3-ylmethyl)amino]quinoline-3,6-dicarboxylate
3-O-ethyl 6-O-methyl 4-(pyridin-3-ylmethylamino)quinoline-3,6-dicarboxylate
459418-93-0 [RN]
AGN-PC-0K1GLK
AKOS000535584
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03755274 [DBID]
EU-0048991 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 162.57
    ACD/KOC (pH 5.5): 1183.97
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.17
    ACD/KOC (pH 7.4): 1778.20
    Polar Surface Area: 90 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 282.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  100.8
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -15.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5336
   Biowin2 (Non-Linear Model)     :   0.9194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6391
 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):  1.22E-005 Pa (9.12E-008 mm Hg)
  Log Koa (Koawin est  ): 19.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  6.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4888 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.332E+004
      Log Koc:  4.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.199  days   
  Kb Half-Life at pH 7:       2.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.001 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.599E+014  hours   (1.499E+013 days)
    Half-Life from Model Lake : 3.926E+015  hours   (1.636E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       3.14e-010       15.6         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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