ChemSpider 2D Image | Ethyl 4-hydroxy-8-methoxy-3-quinolinecarboxylate | C13H13NO4

Ethyl 4-hydroxy-8-methoxy-3-quinolinecarboxylate

  • Molecular FormulaC13H13NO4
  • Average mass247.247 Da
  • Monoisotopic mass247.084457 Da
  • ChemSpider ID269336

More details:






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

27568-04-3 [RN]
3-quinolinecarboxylic acid, 1,4-dihydro-8-methoxy-4-oxo-, ethyl ester
3-Quinolinecarboxylic acid, 4-hydroxy-8-methoxy-, ethyl ester [ACD/Index Name]
4-Hydroxy-8-méthoxy-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Hydroxy-8-methoxyquinoline-3-carboxylic acid ethyl ester
71082-34-3 [RN]
Ethyl 4-hydroxy-8-methoxy-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate
ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
Ethyl-4-hydroxy-8-methoxy-3-chinolincarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01120061 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC196905 [DBID]
ZINC00117277 [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: 373.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 179.5±26.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 67.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 12.53
    ACD/KOC (pH 5.5): 101.97
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 6.17
    ACD/KOC (pH 7.4): 50.21
    Polar Surface Area: 69 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 193.6±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) =  -0.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  371.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.84E-006  (Modified Grain method)
        Subcooled liquid VP: 4.05E-005 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):  5.834e+005
           log Kow used: -0.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.3891e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.66E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.584E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.43  (KowWin est)
      Log Kaw used:  -10.565  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.135
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6173
       Biowin2 (Non-Linear Model)     :   0.6910
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7863  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7313  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5478
       Biowin6 (MITI Non-Linear Model):   0.2420
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1088
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0054 Pa (4.05E-005 mm Hg)
      Log Koa (Koawin est  ): 10.135
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000556 
           Octanol/air (Koa) model:  0.00335 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0197 
           Mackay model           :  0.0426 
           Octanol/air (Koa) model:  0.211 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 168.8416 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.760 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     4.400001 E-17 cm3/molecule-sec
          Half-Life =     0.260 Days (at 7E11 mol/cm3)
          Half-Life =      6.251 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0311 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.382E+009  hours   (5.76E+007 days)
        Half-Life from Model Lake : 1.508E+010  hours   (6.283E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.6e-005        1.22         1000       
       Water     38.8            360          1000       
       Soil      61.1            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr
    
    
    
    
                        

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