Found 1 result

Search term: 125647-79-2 (Found by approved synonym)
ChemSpider 2D Image | 6-(Trifluoromethoxy)-2-(trifluoromethyl)-4-quinolinol | C11H5F6NO2

6-(Trifluoromethoxy)-2-(trifluoromethyl)-4-quinolinol

  • Molecular FormulaC11H5F6NO2
  • Average mass297.153 Da
  • Monoisotopic mass297.022461 Da
  • ChemSpider ID2055478

More details:

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

125647-79-2 [RN]
4-Hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
4-Quinolinol, 6-(trifluoromethoxy)-2-(trifluoromethyl)- [ACD/Index Name]
6-(Trifluormethoxy)-2-(trifluormethyl)-4-chinolinol [German] [ACD/IUPAC Name]
6-(Trifluorométhoxy)-2-(trifluorométhyl)-4-quinoléinol [French] [ACD/IUPAC Name]
6-(Trifluoromethoxy)-2-(trifluoromethyl)-4-quinolinol [ACD/IUPAC Name]
6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
[125647-79-2] [RN]
125483-00-3 [RN]
2-(trifluoromethyl)-6-(trifluoromethyloxy)-1H-quinolin-4-one
More...

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

CCRIS 4693 [DBID]
Maybridge1_005098 [DBID]
MFCD00276584 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 299.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 134.7±25.9 °C
Index of Refraction: 1.506
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 474.07
ACD/KOC (pH 5.5): 2751.87
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 54.56
ACD/KOC (pH 7.4): 316.74
Polar Surface Area: 42 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 189.1±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.00141 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):  19.27
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6471 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 :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.647E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5298
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0154
 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):  0.188 Pa (0.00141 mm Hg)
  Log Koa (Koawin est  ): 9.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-005 
       Octanol/air (Koa) model:  0.000748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000576 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.0565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5065 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.702 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): 0.000926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.7
      Log Koc:  2.649 

 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 = 1.003 (BCF = 10.08)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.308E+004  hours   (2628 days)
    Half-Life from Model Lake : 6.883E+005  hours   (2.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0199          5.22         1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.397           3.89e+004    0          
     Persistence Time: 5.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement