ChemSpider 2D Image | CHEMBRDG-BB 5175110 | C10H8N2O2

CHEMBRDG-BB 5175110

  • Molecular FormulaC10H8N2O2
  • Average mass188.183 Da
  • Monoisotopic mass188.058578 Da
  • ChemSpider ID2109713

More details:

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

2-Quinolinecarboxamide, 8-hydroxy- [ACD/Index Name]
6759-79-1 [RN]
8-Hydroxy-2-chinolincarboxamid [German] [ACD/IUPAC Name]
8-Hydroxy-2-quinoléinecarboxamide [French] [ACD/IUPAC Name]
8-Hydroxy-2-quinolinecarboxamide [ACD/IUPAC Name]
8-Hydroxyquinoline-2-carboxamide
CHEMBRDG-BB 5175110
MFCD00168961 [MDL number]
0FK

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

ZINC01510406 [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: 504.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 258.6±24.6 °C
    Index of Refraction: 1.722
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.73
    ACD/KOC (pH 5.5): 45.59
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.62
    ACD/KOC (pH 7.4): 42.52
    Polar Surface Area: 76 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 75.5±3.0 dyne/cm
    Molar Volume: 133.9±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  2.419e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8113.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9839
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7855  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.2825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1282
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8054 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  946.6
      Log Koc:  2.976 

 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 = 0.109 (BCF = 1.284)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+013  hours   (1.138E+012 days)
    Half-Life from Model Lake :  2.98E+014  hours   (1.242E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.33e-009       9.58         1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr

    Click to predict properties on the Chemicalize site


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