ChemSpider 2D Image | 2-ethyl-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid | C15H16N2O2

2-ethyl-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

  • Molecular FormulaC15H16N2O2
  • Average mass256.300 Da
  • Monoisotopic mass256.121185 Da
  • ChemSpider ID1962132

More details:

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

2-Ethyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylat [German] [ACD/IUPAC Name]
2-Ethyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate [ACD/IUPAC Name]
2-Ethyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
2-Éthyl-1,2,3,4-tétrahydrobenzo[b][1,6]naphtyridin-2-ium-10-carboxylate [French] [ACD/IUPAC Name]
2-ethyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
2-ethyl-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
519150-65-3 [RN]
benzo[b][1,6]naphthyridine-10-carboxylic acid, 2-ethyl-1,2,3,4-tetrahydro-
Benzo[b][1,6]naphthyridinium, 10-carboxy-2-ethyl-1,2,3,4-tetrahydro-, inner salt [ACD/Index Name]
[519150-65-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11481988 [DBID]
Enamine_003114 [DBID]
MFCD03479190 [DBID]
ZINC03529933 [DBID]

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

    Density:
    Boiling Point: 429.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 213.7±28.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.06
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.40
    Polar Surface Area: 57 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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  852.8
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  820.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6518
   Biowin2 (Non-Linear Model)     :   0.5364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6576
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0536 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2471
      Log Koc:  3.393 

 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: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+011  hours   (7.971E+009 days)
    Half-Life from Model Lake : 2.087E+012  hours   (8.695E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       7.88e-008       2.4          1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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