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Search term: MF = 'C_{12}H_{8}F_{3}NO_{3}'
ChemSpider 2D Image | Methyl 4-hydroxy-6-(trifluoromethyl)-2-quinolinecarboxylate | C12H8F3NO3

Methyl 4-hydroxy-6-(trifluoromethyl)-2-quinolinecarboxylate

  • Molecular FormulaC12H8F3NO3
  • Average mass271.192 Da
  • Monoisotopic mass271.045624 Da
  • ChemSpider ID2022638

More details:

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

123158-31-6 [RN]
1422284-64-7 [RN]
2-Quinolinecarboxylic acid, 4-hydroxy-6-(trifluoromethyl)-, methyl ester [ACD/Index Name]
4-Hydroxy-6-(trifluorométhyl)-2-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 1,4-dihydro-4-oxo-6-(trifluoromethyl)-2-quinolinecarboxylate
Methyl 4-hydroxy-6-(trifluoromethyl)-2-quinolinecarboxylate [ACD/IUPAC Name]
methyl 4-hydroxy-6-(trifluoromethyl)quinoline-2-carboxylate
methyl 4-oxo-6-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylate
Methyl-4-hydroxy-6-(trifluormethyl)-2-chinolincarboxylat [German] [ACD/IUPAC Name]
[123158-31-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_006676 [DBID]
ZINC00110851 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 411.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 202.7±27.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 30.50
    ACD/KOC (pH 5.5): 276.48
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 6.61
    ACD/KOC (pH 7.4): 59.95
    Polar Surface Area: 59 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 186.6±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  470.2
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.65 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0453
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0697  (months      )
   Biowin4 (Primary Survey Model) :   3.2804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2925
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1012
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 9.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.000587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.0449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4210 E-12 cm3/molecule-sec
      Half-Life =     0.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.09
      Log Koc:  1.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.113 (BCF = 0.771)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+006  hours   (5.549E+004 days)
    Half-Life from Model Lake : 1.453E+007  hours   (6.053E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00561         16           1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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