ChemSpider 2D Image | 8-HYDROXYQUINOLINE GLUCURONIDE | C15H15NO7

8-HYDROXYQUINOLINE GLUCURONIDE

  • Molecular FormulaC15H15NO7
  • Average mass321.282 Da
  • Monoisotopic mass321.084839 Da
  • ChemSpider ID76313

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

14683-61-5 [RN]
238-724-6 [EINECS]
8-Chinolinyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
8-HYDROXYQUINOLINE GLUCURONIDE
8-Hydroxyquinoline-b-D-glucuronide
8-Quinolinyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 8-quinoléinyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 8-quinolinyl [ACD/Index Name]
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(quinolin-8-yloxy)tetrahydro-2H-pyran-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(quinolin-8-yloxy)tetrahydro-2H-pyran-2-carboxylic acid
More...

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

AIDS166755 [DBID]
AIDS-166755 [DBID]
BRN 0047150 [DBID]
NSC 87518 [DBID]
NSC87518 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 639.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 340.8±31.5 °C
    Index of Refraction: 1.717
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.12
    ACD/LogD (pH 5.5): -3.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 129 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 96.2±3.0 dyne/cm
    Molar Volume: 197.5±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-015  (Modified Grain method)
    Subcooled liquid VP: 8.51E-013 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):  3.283e+004
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.541E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -20.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9280
   Biowin2 (Non-Linear Model)     :   0.7793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2669  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7291
   Biowin6 (MITI Non-Linear Model):   0.2119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9666
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13E-010 Pa (8.51E-013 mm Hg)
  Log Koa (Koawin est  ): 20.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+004 
       Octanol/air (Koa) model:  2.49E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.3398 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.6E+018  hours   (2.75E+017 days)
    Half-Life from Model Lake :   7.2E+019  hours   (3E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.94e-009       1.43         1000       
   Water     34.2            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

    Click to predict properties on the Chemicalize site


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