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Search term: MF = 'C_{10}H_{6}F_{3}NO'
ChemSpider 2D Image | 6-(Trifluoromethyl)-4-quinolinol | C10H6F3NO

6-(Trifluoromethyl)-4-quinolinol

  • Molecular FormulaC10H6F3NO
  • Average mass213.156 Da
  • Monoisotopic mass213.040146 Da
  • ChemSpider ID2055506

More details:

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

49713-51-1 [RN]
4-Quinolinol, 6-(trifluoromethyl)- [ACD/Index Name]
6-(Trifluormethyl)-4-chinolinol [German] [ACD/IUPAC Name]
6-(Trifluorométhyl)-4-quinoléinol [French] [ACD/IUPAC Name]
6-(Trifluoromethyl)-4-quinolinol [ACD/IUPAC Name]
6-(trifluoromethyl)quinolin-4-ol
[49713-51-1] [RN]
180207-57-2 [RN]
4-Hydroxy-6-(trifluoromethyl)quinoline
4-Hydroxy-6-trifluoromethyl quinoline
More...

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

CCRIS 4693 [DBID]
MFCD00209673 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A18555
      36/37/38 Alfa Aesar A18555
      H315-H319-H335 Alfa Aesar A18555
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18555
      Warning Alfa Aesar A18555
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18555

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

Density: 1.4±0.1 g/cm3
Boiling Point: 311.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 142.4±26.5 °C
Index of Refraction: 1.574
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.12
Polar Surface Area: 33 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 148.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.001  (Modified Grain method)
    Subcooled liquid VP: 0.00378 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):  442.4
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1013
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0577  (months      )
   Biowin4 (Primary Survey Model) :   3.1352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1272
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2670
 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):  0.504 Pa (0.00378 mm Hg)
  Log Koa (Koawin est  ): 8.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-006 
       Octanol/air (Koa) model:  4.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000215 
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  0.0036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5843 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.801 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): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.9
      Log Koc:  2.187 

 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 = 0.198 (BCF = 1.576)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+004  hours   (1472 days)
    Half-Life from Model Lake : 3.855E+005  hours   (1.606E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.12            15.8         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


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