ChemSpider 2D Image | 5-Ethyl-8-oxo-5,8-dihydrofuro[3,2-b][1,8]naphthyridine-7-carboxylic acid | C13H10N2O4

5-Ethyl-8-oxo-5,8-dihydrofuro[3,2-b][1,8]naphthyridine-7-carboxylic acid

  • Molecular FormulaC13H10N2O4
  • Average mass258.229 Da
  • Monoisotopic mass258.064056 Da
  • ChemSpider ID152853

More details:

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

5-Ethyl-8-oxo-5,8-dihydrofuro[3,2-b][1,8]naphthyridin-7-carbonsäure [German] [ACD/IUPAC Name]
5-Ethyl-8-oxo-5,8-dihydrofuro[3,2-b][1,8]naphthyridine-7-carboxylic acid [ACD/IUPAC Name]
Acide 5-éthyl-8-oxo-5,8-dihydrofuro[3,2-b][1,8]naphtyridine-7-carboxylique [French] [ACD/IUPAC Name]
Furo[3,2-b][1,8]naphthyridine-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo- [ACD/Index Name]
5,8-Dihydro-5-aethyl-8-oxofuro(3,2-b)(1,8)naphthyridin-7-carbonsaeure [German]
5,8-Dihydro-5-ethyl-8-oxofuro(3,2-b)(1,8)naphthyridine-7-carboxylic acid
5-Ethyl-5,8-dihydro-8-oxo-furo(3,2-b)(1,8)naphthyridine-7-carboxylic acid
73101-87-8 [RN]
Furo(3,2-b)(1,8)naphthyridine-7-carboxylic acid, 5,8-dihydro-5-ethyl-8-oxo-
Furo(3,2-b)(1,8)naphthyridine-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo-

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

DJ 6783 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 429.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 213.4±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 40.41
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 175.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1523
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0828e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -14.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8573
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 16.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  8.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9603 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 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): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.7
      Log Koc:  2.222 

 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: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+013  hours   (8.673E+011 days)
    Half-Life from Model Lake : 2.271E+014  hours   (9.462E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       9.44e-010       4.31         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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