ChemSpider 2D Image | 8-Hydroxy-7-quinolinecarboxylic acid | C10H7NO3

8-Hydroxy-7-quinolinecarboxylic acid

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID201577

More details:

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

19829-79-9 [RN]
7-Quinolinecarboxylic acid, 8-hydroxy- [ACD/Index Name]
8-Hydroxy-7-chinolincarbonsäure [German] [ACD/IUPAC Name]
8-Hydroxy-7-quinolinecarboxylic acid [ACD/IUPAC Name]
8-hydroxyquinoline-7-carboxylic acid
Acide 8-hydroxy-7-quinoléinecarboxylique [French] [ACD/IUPAC Name]
MFCD00671539 [MDL number]
[19829-79-9] [RN]
2,5-Diiodopyridine [ACD/IUPAC Name]
7-carboxy-8-hydroxyquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS020585 [DBID]
AIDS-020585 [DBID]
NSC27445 [DBID]
NSC35082 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 384.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 186.5±25.1 °C
    Index of Refraction: 1.730
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 80.3±3.0 dyne/cm
    Molar Volume: 127.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  1702
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.532 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   1.62E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.949E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6316
   Biowin6 (MITI Non-Linear Model):   0.6453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7052
 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):  0.000777 Pa (5.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3067 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.6
      Log Koc:  2.434 

 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: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.449E+008  hours   (1.854E+007 days)
    Half-Life from Model Lake : 4.853E+009  hours   (2.022E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       3.88e-005       19.3         1000       
   Water     19.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 746 hr

    Click to predict properties on the Chemicalize site


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