ChemSpider 2D Image | 5,7-Bis(trifluoromethyl)-4-quinolinol | C11H5F6NO

5,7-Bis(trifluoromethyl)-4-quinolinol

  • Molecular FormulaC11H5F6NO
  • Average mass281.154 Da
  • Monoisotopic mass281.027527 Da
  • ChemSpider ID2017833

More details:

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

237076-72-1 [RN]
4-Quinolinol, 5,7-bis(trifluoromethyl)- [ACD/Index Name]
5,7-Bis(trifluormethyl)-4-chinolinol [German] [ACD/IUPAC Name]
5,7-bis-(Trifluoromethyl)-4-hydroxyquinoline
5,7-Bis(trifluorométhyl)-4-quinoléinol [French] [ACD/IUPAC Name]
5,7-Bis(trifluoromethyl)-4-quinolinol [ACD/IUPAC Name]
5,7-bis(trifluoromethyl)quinolin-4-ol
[237076-72-1] [RN]
'237076-72-1 [EINECS]
35853-41-9 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD00153141 [DBID]
ZINC02526227 [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: 289.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 128.9±25.9 °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: 4.63
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 95.10
    ACD/KOC (pH 5.5): 549.17
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 36.10
    ACD/KOC (pH 7.4): 208.45
    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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000641  (Modified Grain method)
    Subcooled liquid VP: 0.00298 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):  28.1
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8668 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 :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.439E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1715
 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):  0.397 Pa (0.00298 mm Hg)
  Log Koa (Koawin est  ): 8.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-006 
       Octanol/air (Koa) model:  4.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000273 
       Mackay model           :  0.000604 
       Octanol/air (Koa) model:  0.00378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6585 E-12 cm3/molecule-sec
      Half-Life =     1.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.759 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): 0.000438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1121
      Log Koc:  3.050 

 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 = 0.939 (BCF = 8.69)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4677  hours   (194.9 days)
    Half-Life from Model Lake : 5.116E+004  hours   (2132 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           27.6         1000       
   Water     7.62            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.383           3.89e+004    0          
     Persistence Time: 4.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement