ChemSpider 2D Image | 2,5-Bis(trifluoromethyl)-4-quinolinol | C11H5F6NO

2,5-Bis(trifluoromethyl)-4-quinolinol

  • Molecular FormulaC11H5F6NO
  • Average mass281.154 Da
  • Monoisotopic mass281.027527 Da
  • ChemSpider ID15568188

More details:

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

2,5-Bis(trifluormethyl)-4-chinolinol [German] [ACD/IUPAC Name]
2,5-Bis(trifluorométhyl)-4-quinoléinol [French] [ACD/IUPAC Name]
2,5-Bis(trifluoromethyl)-4-quinolinol [ACD/IUPAC Name]
4-Quinolinol, 2,5-bis(trifluoromethyl)- [ACD/Index Name]
2,5-BIS(TRIFLUOROMETHYL)-1H-QUINOLIN-4-ONE
2,5-Bis(trifluoromethyl)quinolin-4(1H)-one
2,5-bis(trifluoromethyl)quinolin-4-ol
35853-44-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 305.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 138.8±26.5 °C
Index of Refraction: 1.505
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 470.64
ACD/KOC (pH 5.5): 2621.69
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 25.98
ACD/KOC (pH 7.4): 144.70
Polar Surface Area: 33 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 182.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00013  (Modified Grain method)
    Subcooled liquid VP: 0.000695 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):  13.6
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45419 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.536E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -6.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3113
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6083  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0771
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  0.0927 Pa (0.000695 mm Hg)
  Log Koa (Koawin est  ): 10.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-005 
       Octanol/air (Koa) model:  0.00432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3503 E-12 cm3/molecule-sec
      Half-Life =     7.921 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.579E+005
      Log Koc:  5.198 

 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 = 2.063 (BCF = 115.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.815E+005  hours   (7561 days)
    Half-Life from Model Lake :  1.98E+006  hours   (8.249E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00937         190          1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.652           3.89e+004    0          
     Persistence Time: 7.6e+003 hr

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