ChemSpider 2D Image | 4-hydroxy-7-methoxyquinoline-2-carboxylic acid | C11H9NO4

4-hydroxy-7-methoxyquinoline-2-carboxylic acid

  • Molecular FormulaC11H9NO4
  • Average mass219.193 Da
  • Monoisotopic mass219.053162 Da
  • ChemSpider ID10753406

More details:

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

2-Quinolinecarboxylic acid, 1,4-dihydro-7-methoxy-4-oxo- [ACD/Index Name]
4-hydroxy-7-methoxyquinoline-2-carboxylic acid
77474-33-0 [RN]
7-Methoxy-4-oxo-1,4-dihydro-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-Methoxy-4-oxo-1,4-dihydro-2-quinolinecarboxylic acid [ACD/IUPAC Name]
7-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Acide 7-méthoxy-4-oxo-1,4-dihydro-2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
[77474-33-0] [RN]
136037-03-1 [RN]
1-Benzyl-3-(hydroxymethyl)piperazine
More...

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

CCRIS 4693 [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: 407.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 200.0±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 54.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.46
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 156.3±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  1424
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -14.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7297
   Biowin6 (MITI Non-Linear Model):   0.7219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8991
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 16.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  2.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5510 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.4
      Log Koc:  2.277 

 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: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+013  hours   (4.234E+011 days)
    Half-Life from Model Lake : 1.109E+014  hours   (4.619E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.04e-009       6.33         1000       
   Water     27.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 666 hr

    Click to predict properties on the Chemicalize site


    Advertisement