ChemSpider 2D Image | (7-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl isonicotinate | C17H14N2O3

(7-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl isonicotinate

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID577424

More details:

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

(7-Methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl-isonicotinat [German] [ACD/IUPAC Name]
(7-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl isonicotinate [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, (1,2-dihydro-7-methyl-2-oxo-3-quinolinyl)methyl ester [ACD/Index Name]
Isonicotinate de (7-méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyle [French] [ACD/IUPAC Name]
(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl pyridine-4-carboxylate
(7-methyl-2-oxo-1H-quinolin-3-yl)methyl pyridine-4-carboxylate
714254-58-7 [RN]

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

MLS000040826 [DBID]
SMR000059839 [DBID]
ZINC00537313 [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: 544.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.9±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.36
    ACD/KOC (pH 5.5): 591.22
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.49
    ACD/KOC (pH 7.4): 592.70
    Polar Surface Area: 68 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 232.9±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  167.9
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1896.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -13.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8919
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4280
   Biowin6 (MITI Non-Linear Model):   0.1836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0062
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 15.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.8634 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2393
      Log Koc:  3.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.060  days   
  Kb Half-Life at pH 7:       2.028  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.010 (BCF = 10.24)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+012  hours   (5.928E+010 days)
    Half-Life from Model Lake : 1.552E+013  hours   (6.467E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       1.09e-007       0.971        1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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