ChemSpider 2D Image | 2-Quinolone-3-Carboxylic Acid | C10H7NO3

2-Quinolone-3-Carboxylic Acid

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID294575

More details:

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

2003-79-4 [RN]
2-hydroxyquinoline-3-carboxylic acid
2-Hydroxyquinoline-3-carboxylicacid
2-Oxo-1,2-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
2-oxo-1,2-dihydroquinoline-3-carboxylic acid
2-Oxo-1,2-dihydro-quinoline-3-carboxylic acid
2-oxo-1H-quinoline-3-carboxylic acid
2-Oxoquinoline-3-carboxylic acid
2-Quinolone-3-Carboxylic Acid
More...

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

AC-907/34127057 [DBID]
AIDS129121 [DBID]
AIDS-129121 [DBID]
BAS 15364896 [DBID]
CCRIS 4693 [DBID]
NSC 329342 [DBID]
NSC329342 [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: 440.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 220.4±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -2.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 132.3±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  1.437e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7420.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -12.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9403
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0915  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4962
   Biowin6 (MITI Non-Linear Model):   0.3999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0003
 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):  0.000481 Pa (3.61E-006 mm Hg)
  Log Koa (Koawin est  ): 13.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  8.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2704 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.258 (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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+011  hours   (1.082E+010 days)
    Half-Life from Model Lake : 2.834E+012  hours   (1.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.22e-008       3.62         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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