ChemSpider 2D Image | 2,8-Bis(trifluormethyl)chinolin-4-ol | C11H5F6NO

2,8-Bis(trifluormethyl)chinolin-4-ol

  • Molecular FormulaC11H5F6NO
  • Average mass281.154 Da
  • Monoisotopic mass281.027527 Da
  • ChemSpider ID643280

More details:






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

2,8-Bis(trifluormethyl)-4-chinolinol [German] [ACD/IUPAC Name]
2,8-Bis(trifluormethyl)chinolin-4-ol
2,8-Bis(trifluoromethyl)-4-hydroxyquinoline
2,8-Bis(trifluorométhyl)-4-quinoléinol [French] [ACD/IUPAC Name]
2,8-Bis(trifluoromethyl)-4-quinolinol [ACD/IUPAC Name]
2,8-Bis(trifluoromethyl)quinolin-4(1H)-one
2,8-bis(trifluoromethyl)quinolin-4-ol
2,8-di(trifluoromethyl)quinolin-4-ol
252-762-0 [EINECS]
35853-41-9 [RN]
More...

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

CCRIS 4693 [DBID]
Maybridge1_004836 [DBID]
MFCD00075091 [DBID]
MLS000889059 [DBID]
SMR000209021 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A19750
      36/37/38 Alfa Aesar A19750
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19750
      H315-H319-H335 Alfa Aesar A19750
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19750
      Warning Alfa Aesar A19750
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19750

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: 4.73
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 400.34
ACD/KOC (pH 5.5): 2388.53
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 25.69
ACD/KOC (pH 7.4): 153.27
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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00435 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):  2509
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -4.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2665
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5539  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1557
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3274
 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):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 6.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4819 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.467 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3057
      Log Koc:  3.485 

 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 = 0.929 (BCF = 8.491)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1790  hours   (74.58 days)
    Half-Life from Model Lake : 1.967E+004  hours   (819.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0769          2.61         1000       
   Water     26.4            4.32e+003    1000       
   Soil      73.4            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 1.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement