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Search term: 6563-13-9 (Found by approved synonym)
ChemSpider 2D Image | 6-Methoxyquinoline 1-oxide | C10H9NO2

6-Methoxyquinoline 1-oxide

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID222470

More details:

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

1-Oxyde de 6-méthoxyquinoléine [French] [ACD/IUPAC Name]
6563-13-9 [RN]
6-Methoxychinolin-1-oxid [German] [ACD/IUPAC Name]
6-methoxyquinolin-1-ium-1-olate
6-Methoxyquinoline 1-oxide [ACD/IUPAC Name]
6-Methoxyquinoline N-oxide
6-methoxyquinoline-n-oxide
MFCD00009771 [MDL number]
Quinoline, 6-methoxy-, 1-oxide [ACD/Index Name]
[6563-13-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

229156_ALDRICH [DBID]
E4 [DBID]
NSC77096 [DBID]
TimTec1_001652 [DBID]
ZINC00074150 [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: 340.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 159.5±25.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 49.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.67
    ACD/KOC (pH 5.5): 50.33
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.67
    ACD/KOC (pH 7.4): 50.33
    Polar Surface Area: 35 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 150.2±7.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000229 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):  1864
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  617.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.9402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.3780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  0.0305 Pa (0.000229 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9012 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 0.642 (BCF = 4.389)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.414E+005  hours   (5890 days)
    Half-Life from Model Lake : 1.542E+006  hours   (6.426E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0748          1.99         1000       
   Water     28.8            360          1000       
   Soil      71              720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 557 hr

    Click to predict properties on the Chemicalize site


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