ChemSpider 2D Image | 1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate | C12H11N2O3

1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

  • Molecular FormulaC12H11N2O3
  • Average mass231.228 Da
  • Monoisotopic mass231.077515 Da
  • ChemSpider ID3215354

  • Charge - Charge

More details:

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

1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-, ion(1-) [ACD/Index Name]
1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-3-carboxylat [German] [ACD/IUPAC Name]
1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate [ACD/IUPAC Name]
1-Éthyl-7-méthyl-4-oxo-1,4-dihydro-1,8-naphtyridine-3-carboxylate [French] [ACD/IUPAC Name]
Nalidixate
nalidixate anion
nalidixate(1-)
nalidixic acid anion
nalidixylate

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

ZINC00057421 [DBID]
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. ChEBI CHEBI:62070

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

Density:
Boiling Point: 413.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 203.6±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 27.90
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 73 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.64
    Log Kow (Exper. database match) =  1.59
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-008  (Modified Grain method)
    MP  (exp database):  229.5 deg C
    Subcooled liquid VP: 9.72E-006 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):  3224
       log Kow used: 1.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (23 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5005e+005 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (exp database)
  Log Kaw used:  -13.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4113
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4926
 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):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 15.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5038 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.117 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.59 (expkow database)

 Volatilization from Water:
    Henry LC:  5.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.743E+012  hours   (7.261E+010 days)
    Half-Life from Model Lake : 1.901E+013  hours   (7.921E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       9.16e-009       11.1         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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