ChemSpider 2D Image | 6-methoxy-4-quinolone | C10H9NO2

6-methoxy-4-quinolone

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID222007

More details:






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

23432-39-5 [RN]
4-Hydroxy-6-methoxyquinoline
4-Quinolinol, 6-methoxy- [ACD/Index Name]
6-Methoxy-4-chinolinol [German] [ACD/IUPAC Name]
6-Méthoxy-4-quinoléinol [French] [ACD/IUPAC Name]
6-Methoxy-4-quinolinol [ACD/IUPAC Name]
6-methoxy-4-quinolone
6-METHOXYQUINOLIN-4-OL
MFCD00014662 [MDL number]
[13788-72-2]
More...

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

CCRIS 4693 [DBID]
e2 [DBID]
NSC266150 [DBID]
NSC76096 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Novochemy [NC-20285]
      Not Available Novochemy [NC-08902]
      Off-white Powder Novochemy [NC-20285]
    • Safety:

      20/21/22 Novochemy [NC-08902]
      20/21/36/37/39 Novochemy [NC-08902] , [NC-20285]
      36/37/38 Novochemy [NC-20285]
      GHS07; GHS09 Novochemy [NC-08902] , [NC-20285]
      H332; H403 Novochemy [NC-08902] , [NC-20285]
      P309+P311; P211; P242 Novochemy [NC-08902] , [NC-20285]
      R 36/37/38 S 26-36/37 Ubichem
      R52/53 Novochemy [NC-08902] , [NC-20285]
      Warning Novochemy [NC-08902] , [NC-20285]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 351.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 166.6±22.3 °C
Index of Refraction: 1.650
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 42 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 139.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000973 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):  3894
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2421.1 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 :   1.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5691
   Biowin2 (Non-Linear Model)     :   0.6009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3837
   Biowin6 (MITI Non-Linear Model):   0.2377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1685
 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):  0.13 Pa (0.000973 mm Hg)
  Log Koa (Koawin est  ): 9.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  0.000853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000835 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.0639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2348 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.35
      Log Koc:  1.186 

 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 = -0.482 (BCF = 0.3298)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.697E+006  hours   (1.957E+005 days)
    Half-Life from Model Lake : 5.124E+007  hours   (2.135E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00196         5.99         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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