ChemSpider 2D Image | 2-Oxo-1,2,3,4-tetrahydro-7-quinolinecarboxylic acid | C10H9NO3

2-Oxo-1,2,3,4-tetrahydro-7-quinolinecarboxylic acid

  • Molecular FormulaC10H9NO3
  • Average mass191.183 Da
  • Monoisotopic mass191.058243 Da
  • ChemSpider ID10404951

More details:

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

2-Oxo-1,2,3,4-tetrahydro-7-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Oxo-1,2,3,4-tetrahydro-7-quinolinecarboxylic acid [ACD/IUPAC Name]
2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
7-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-oxo- [ACD/Index Name]
88371-24-8 [RN]
Acide 2-oxo-1,2,3,4-tétrahydro-7-quinoléinecarboxylique [French] [ACD/IUPAC Name]
[88371-24-8] [RN]
1,2,3,4-TETRAHYDRO-2-OXO-7-QUINOLINECARBOXYLIC ACID
1360443-21-5 [RN]
2-Oxo-,1,2,3,4-Tetrahydroquinoline-7-Carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 223.1±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.43
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 141.3±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  2995
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2141 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 :   6.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.239E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -11.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0982
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6356
   Biowin6 (MITI Non-Linear Model):   0.6920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0057
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1511 E-12 cm3/molecule-sec
      Half-Life =     1.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.253 (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: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+010  hours   (5.585E+008 days)
    Half-Life from Model Lake : 1.462E+011  hours   (6.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       9.11e-007       28.1         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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