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ChemSpider 2D Image | 8-methoxy-6-methylquinolin-4-ol | C11H11NO2

8-methoxy-6-methylquinolin-4-ol

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID733276

More details:

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

4(1H)-Quinolinone, 8-methoxy-6-methyl- [ACD/Index Name]
496875-55-9 [RN]
8-Methoxy-6-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Méthoxy-6-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Methoxy-6-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
8-methoxy-6-methylquinolin-4-ol
8-methoxy-6-methyl-1H-quinolin-4-one
8-Methoxy-6-methyl-quinolin-4-ol
AC1LHKBL
AKOS005260938
More...

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

AN-970/40920743 [DBID]
ZINC00367581 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 347.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 163.9±27.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.80
    ACD/KOC (pH 5.5): 366.20
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.85
    ACD/KOC (pH 7.4): 366.81
    Polar Surface Area: 38 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 162.4±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000659 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):  4.786e+005
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0723e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -7.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4708
   Biowin2 (Non-Linear Model)     :   0.0794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3273
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0890
 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):  0.0879 Pa (0.000659 mm Hg)
  Log Koa (Koawin est  ): 7.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-005 
       Octanol/air (Koa) model:  1.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.000979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.7330 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.362500 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.129 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.55
      Log Koc:  1.219 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+006  hours   (6.392E+004 days)
    Half-Life from Model Lake : 1.674E+007  hours   (6.973E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0113          1.07         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 554 hr

    Click to predict properties on the Chemicalize site


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