ChemSpider 2D Image | METHYL 6-(BENZYLOXY)-4-OXO-1H-QUINOLINE-2-CARBOXYLATE | C18H15NO4

METHYL 6-(BENZYLOXY)-4-OXO-1H-QUINOLINE-2-CARBOXYLATE

  • Molecular FormulaC18H15NO4
  • Average mass309.316 Da
  • Monoisotopic mass309.100098 Da
  • ChemSpider ID10753430

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

2-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6-(phenylmethoxy)-, methyl ester [ACD/Index Name]
6-(Benzyloxy)-4-oxo-1,4-dihydro-2-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
929028-73-9 [RN]
Methyl 6-(benzyloxy)-4-oxo-1,4-dihydro-2-quinolinecarboxylate [ACD/IUPAC Name]
Methyl 6-(benzyloxy)-4-oxo-1,4-dihydroquinoline-2-carboxylate
METHYL 6-(BENZYLOXY)-4-OXO-1H-QUINOLINE-2-CARBOXYLATE
Methyl-6-(benzyloxy)-4-oxo-1,4-dihydro-2-chinolincarboxylat [German] [ACD/IUPAC Name]
1373835-19-8 [RN]
6-benzyloxy-4-hydroxy-quinoline-2-carboxylic acid methyl ester
6-benzyloxy-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 484.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.7±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 151.39
    ACD/KOC (pH 5.5): 1265.06
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.39
    ACD/KOC (pH 7.4): 1265.09
    Polar Surface Area: 65 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 242.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  8.776
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -13.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1503
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4138
   Biowin6 (MITI Non-Linear Model):   0.2367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5391
 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):  8.04E-006 Pa (6.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6619 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.075E+004
      Log Koc:  4.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.681E+011  hours   (1.95E+010 days)
    Half-Life from Model Lake : 5.106E+012  hours   (2.128E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       3.21e-007       5.88         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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