ChemSpider 2D Image | 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid | C11H9NO3

3-Hydroxy-2-methyl-4-quinolinecarboxylic acid

  • Molecular FormulaC11H9NO3
  • Average mass203.194 Da
  • Monoisotopic mass203.058243 Da
  • ChemSpider ID60377

More details:

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

117-57-7 [RN]
204-198-1 [EINECS]
2-Methyl-3-hydroxy-quinoline-4-carboxylic acid
3-Hydroxy-2-methyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
3-Hydroxy-2-methyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
3-hydroxy-2-methylquinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl- [ACD/Index Name]
Acide 3-hydroxy-2-méthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
MFCD00044850 [MDL number]
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene
More...

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

183245_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_004368 [DBID]
NSC64848 [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: 370.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 177.7±27.9 °C
Index of Refraction: 1.703
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.05
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 144.0±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  129.6
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   2.23E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.087  (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)         :   0.9981
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8195  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6232
   Biowin6 (MITI Non-Linear Model):   0.5940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4289
 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):  0.000387 Pa (2.9E-006 mm Hg)
  Log Koa (Koawin est  ): 13.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00776 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4199 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  449
      Log Koc:  2.652 

 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: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.173E+008  hours   (1.739E+007 days)
    Half-Life from Model Lake : 4.552E+009  hours   (1.897E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       4.76e-005       11           1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 773 hr

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