ChemSpider 2D Image | 6-Fluoro-2-isopropyl-4-quinolinecarboxylic acid | C13H12FNO2

6-Fluoro-2-isopropyl-4-quinolinecarboxylic acid

  • Molecular FormulaC13H12FNO2
  • Average mass233.238 Da
  • Monoisotopic mass233.085205 Da
  • ChemSpider ID1544901

More details:

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

4-Quinolinecarboxylic acid, 6-fluoro-2-(1-methylethyl)- [ACD/Index Name]
6-Fluor-2-isopropyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-2-isopropyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Fluoro-2-isopropylquinoline-4-carboxylic acid
Acide 6-fluoro-2-isopropyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
6-fluoro-2-(propan-2-yl)quinoline-4-carboxylic acid
6-Fluoro-2-isopropyl-quinoline-4-carboxylic acid
6-fluoro-2-propan-2-ylquinoline-4-carboxylic acid
887206-68-0 [RN]
AC1M0HA7
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 350.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 166.0±27.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.36
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.19
    Polar Surface Area: 50 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 183.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-006  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  21.02
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.893 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 :   3.14E-011  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.614E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0580
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4794
 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):  0.00575 Pa (4.31E-005 mm Hg)
  Log Koa (Koawin est  ): 12.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000522 
       Octanol/air (Koa) model:  0.916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.0401 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8451 E-12 cm3/molecule-sec
      Half-Life =     1.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1314
      Log Koc:  3.119 

 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: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.203E+006  hours   (3.418E+005 days)
    Half-Life from Model Lake : 8.949E+007  hours   (3.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000818        37.5         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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