ChemSpider 2D Image | 6,8-Quinolinediol | C9H7NO2

6,8-Quinolinediol

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID760323

More details:

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

6,8-Chinolindiol [German] [ACD/IUPAC Name]
6,8-Quinoléinediol [French] [ACD/IUPAC Name]
6,8-Quinolinediol [ACD/Index Name] [ACD/IUPAC Name]
6,8-DIHYDROXYQUINOLINE
64165-36-2 [RN]
cid_870744
MFCD01309071
quinoline-6,8-diol
quinoline-6,8-diol|6,8-quinolinediol

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.743
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.38
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.06
    Polar Surface Area: 53 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 75.8±3.0 dyne/cm
    Molar Volume: 113.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.4E-005 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):  2.514e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4333.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-015  atm-m3/mole
   Group Method:   2.34E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -12.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.3660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5204
 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):  0.00453 Pa (3.4E-005 mm Hg)
  Log Koa (Koawin est  ): 13.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000662 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.7754 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 0.210 (BCF = 1.623)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.176E+010  hours   (1.323E+009 days)
    Half-Life from Model Lake : 3.465E+011  hours   (1.444E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.27e-007       1.88         1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 622 hr

    Click to predict properties on the Chemicalize site


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