ChemSpider 2D Image | 6-Methoxy-2-methyl-4-quinolinol | C11H11NO2

6-Methoxy-2-methyl-4-quinolinol

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID280549

More details:

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

15644-90-3 [RN]
4-Hydroxy-6-methoxy-2-methylquinoline
4-Quinolinol, 6-methoxy-2-methyl- [ACD/Index Name]
58596-37-5 [RN]
6-methoxy-2-methyl-1,4-dihydroquinolin-4-one
6-Methoxy-2-methyl-4-chinolinol [German] [ACD/IUPAC Name]
6-Méthoxy-2-méthyl-4-quinoléinol [French] [ACD/IUPAC Name]
6-Methoxy-2-methyl-4-quinolinol [ACD/IUPAC Name]
6-methoxy-2-methylquinolin-4-ol
MFCD00272322 [MDL number]
More...

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

AG-690/33488024 [DBID]
BAS 00439981 [DBID]
CCRIS 4693 [DBID]
Enamine_001010 [DBID]
MLS000067458 [DBID]
NSC246072 [DBID]
SMR000125000 [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: 352.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 167.1±26.5 °C
Index of Refraction: 1.634
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.72
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.73
Polar Surface Area: 42 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 155.5±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000503 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):  1133
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5625
   Biowin2 (Non-Linear Model)     :   0.5523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.1709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1746
 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):  0.0671 Pa (0.000503 mm Hg)
  Log Koa (Koawin est  ): 9.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-005 
       Octanol/air (Koa) model:  0.00194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8518 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.86
      Log Koc:  1.395 

 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 = -0.060 (BCF = 0.8704)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+006  hours   (1.301E+005 days)
    Half-Life from Model Lake : 3.405E+007  hours   (1.419E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00253         4.04         1000       
   Water     24.6            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement