ChemSpider 2D Image | 1,2-Dihydro-2-oxo-3,4-quinolinedicarboxylic acid | C11H7NO5

1,2-Dihydro-2-oxo-3,4-quinolinedicarboxylic acid

  • Molecular FormulaC11H7NO5
  • Average mass233.177 Da
  • Monoisotopic mass233.032425 Da
  • ChemSpider ID704063

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

1,2-Dihydro-2-oxo-3,4-quinolinedicarboxylic acid
103646-21-5 [RN]
2-Oxo-1,2-dihydro-3,4-chinolindicarbonsäure [German] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-3,4-quinolinedicarboxylic acid [ACD/IUPAC Name]
3,4-Quinolinedicarboxylic acid, 1,2-dihydro-2-oxo- [ACD/Index Name]
Acide 2-oxo-1,2-dihydro-3,4-quinoléinedicarboxylique [French] [ACD/IUPAC Name]
2-oxo-1,2-dihydroquinoline-3,4-dicarboxylic acid
2-Oxo-1,2-dihydro-quinoline-3,4-dicarboxylic acid
2-oxo-1H-quinoline-3,4-dicarboxylic acid
AC1LFKUW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03840602 [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: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): -4.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 83.2±3.0 dyne/cm
    Molar Volume: 142.6±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  1.392e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.957E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -18.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3589  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4879  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5403
   Biowin6 (MITI Non-Linear Model):   0.3611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2600
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 18.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  9.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8614 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.799 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): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.34
      Log Koc:  1.548 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.166E+016  hours   (2.569E+015 days)
    Half-Life from Model Lake : 6.726E+017  hours   (2.803E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.88e-011       3.92         1000       
   Water     33.5            208          1000       
   Soil      66.4            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 391 hr

    Click to predict properties on the Chemicalize site


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