ChemSpider 2D Image | Amlexanox | C16H14N2O4

Amlexanox

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID2076

More details:



Featured data source



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

2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylicAcid
2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
2-Amino-7-isopropyl-1-azaxanthone-3-carboxylic Acid
2-Amino-7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic Acid
2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridin-3-carbonsäure [German] [ACD/IUPAC Name]
2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid [ACD/IUPAC Name]
5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo- [ACD/Index Name]
68302-57-8 [RN]
More...

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

5950 [DBID]
AA 673 [DBID]
BRL1C2459K [DBID]
CHX 3673 [DBID]
556384 [DBID]
AA-673 [DBID]
AA673;Amoxanox;CHX3673;Aphthasol [DBID]
AA-673|Amlexanox®|Aphthasol®|CHX-3673 [DBID]
BR-72823 [DBID]
BRN 0556384 [DBID]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.5±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 16.51
    ACD/KOC (pH 5.5): 107.84
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.07
    Polar Surface Area: 103 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 211.7±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) =  4.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  492.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
        Subcooled liquid VP: 4.31E-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):  0.2944
           log Kow used: 4.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.63053 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.18E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.413E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.12  (KowWin est)
      Log Kaw used:  -14.886  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.006
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5875
       Biowin2 (Non-Linear Model)     :   0.5056
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1233  (months      )
       Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3474
       Biowin6 (MITI Non-Linear Model):   0.0840
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6288
     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):  5.75E-006 Pa (4.31E-008 mm Hg)
      Log Koa (Koawin est  ): 19.006
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.522 
           Octanol/air (Koa) model:  2.49E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.95 
           Mackay model           :  0.977 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.2619 E-12 cm3/molecule-sec
          Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.535 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  232.6
          Log Koc:  2.367 
    
     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: 4.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.18E+013  hours   (1.325E+012 days)
        Half-Life from Model Lake : 3.469E+014  hours   (1.445E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.83  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    35.46  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       4.31e-009       31.1         1000       
       Water     8.33            1.44e+003    1000       
       Soil      88.3            2.88e+003    1000       
       Sediment  3.34            1.3e+004     0          
         Persistence Time: 2.96e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement