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ChemSpider 2D Image | 2-Methyl-4-quinolinecarboxylic acid | C11H9NO2

2-Methyl-4-quinolinecarboxylic acid

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID525444

More details:






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

2-Methyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Methyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-methyl-4-quinolinecarboxylic acid|2-METHYL-QUINOLINE-4-CARBOXYLIC ACID
2-methylquinoline-4-carboxylic acid
2-Methyl-quinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 2-methyl- [ACD/Index Name]
Acide 2-méthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-Methyl cinchoninic acid
2-Methylcinchoninic acid
2-Methyl-Quinoline-4-carboxylic acid|2-Methyl-4-quinolinecarboxylic acid
More...

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

MFCD00093919 [DBID]
AF-399/25070001 [DBID]
BAS 07201777 [DBID]
CCRIS 4693 [DBID]
Enamine_005818 [DBID]
MLS000067317 [DBID]
SMR000124796 [DBID]
ZERO/001798 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 344.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 162.2±22.3 °C
Index of Refraction: 1.663
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 145.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-006  (Modified Grain method)
    Subcooled liquid VP: 9.07E-005 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):  323.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.767 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 :   1.53E-011  atm-m3/mole
   Group Method:   1.81E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.598E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8900
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6147
   Biowin6 (MITI Non-Linear Model):   0.6164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2527
 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):  0.0121 Pa (9.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00888 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2514 E-12 cm3/molecule-sec
      Half-Life =     1.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.1
      Log Koc:  2.425 

 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: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.426E+007  hours   (1.844E+006 days)
    Half-Life from Model Lake : 4.828E+008  hours   (2.012E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000329        35.4         1000       
   Water     18.3            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 757 hr




                    

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