ChemSpider 2D Image | 7-Methoxyquinoline-2,4-diol | C10H9NO3

7-Methoxyquinoline-2,4-diol

  • Molecular FormulaC10H9NO3
  • Average mass191.183 Da
  • Monoisotopic mass191.058243 Da
  • ChemSpider ID2064585

More details:

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

2(1H)-Quinolinone, 4-hydroxy-7-methoxy- [ACD/Index Name]
2,4-quinolinediol, 7-methoxy-
27037-34-9 [RN]
4-Hydroxy-7-methoxy-1H-quinolin-2-one
4-Hydroxy-7-methoxy-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-Hydroxy-7-méthoxy-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-Hydroxy-7-methoxy-2(1H)-quinolinone [ACD/IUPAC Name]
4-Hydroxy-7-methoxyquinolin-2(1H)-one
7-Methoxyquinoline-2,4-diol
MFCD00101261 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 429.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 213.5±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.82
    ACD/LogD (pH 7.4): -2.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 59 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 141.1±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  7.687e+005
       log Kow used: -1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5048e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.283E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6286
   Biowin2 (Non-Linear Model)     :   0.2041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9299  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.1956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 8.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.00955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.3659 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.765 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.400001 E-17 cm3/molecule-sec
      Half-Life =     0.260 Days (at 7E11 mol/cm3)
      Half-Life =      6.251 Hrs
   Fraction sorbed to airborne particulates (phi): 0.352 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.173E+008  hours   (1.739E+007 days)
    Half-Life from Model Lake : 4.552E+009  hours   (1.897E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.43e-005       0.806        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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