ChemSpider 2D Image | 8-Methoxy-9-methylfuro[2,3-b]quinolin-4(9H)-one | C13H11NO3

8-Methoxy-9-methylfuro[2,3-b]quinolin-4(9H)-one

  • Molecular FormulaC13H11NO3
  • Average mass229.231 Da
  • Monoisotopic mass229.073898 Da
  • ChemSpider ID808960

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

8-Methoxy-9-methylfuro[2,3-b]chinolin-4(9H)-on [German] [ACD/IUPAC Name]
8-Méthoxy-9-méthylfuro[2,3-b]quinoléin-4(9H)-one [French] [ACD/IUPAC Name]
8-Methoxy-9-methylfuro[2,3-b]quinolin-4(9H)-one [ACD/IUPAC Name]
Furo[2,3-b]quinolin-4(9H)-one, 8-methoxy-9-methyl- [ACD/Index Name]
569-02-8 [RN]
8-methoxy-9-methylfuro[2,3-b]quinolin-4-one
AC1LIAZ1
AGN-PC-0JY66Q
CHEMBL447997
HMS2270C15
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00517887 [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: 394.7±42.0 °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: 192.5±27.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.04
    ACD/KOC (pH 5.5): 589.10
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.05
    ACD/KOC (pH 7.4): 589.13
    Polar Surface Area: 43 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 180.4±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  605.6
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5307.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.981E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2245
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2976
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3024
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 8.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  2.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4603 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0119 (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 = -0.002 (BCF = 0.9943)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.262E+004  hours   (1776 days)
    Half-Life from Model Lake : 4.651E+005  hours   (1.938E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0949          3.1          1000       
   Water     27.1            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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