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ChemSpider 2D Image | 5-(trifluoromethyl)pyridin-2-ol | C6H4F3NO

5-(trifluoromethyl)pyridin-2-ol

  • Molecular FormulaC6H4F3NO
  • Average mass163.097 Da
  • Monoisotopic mass163.024506 Da
  • ChemSpider ID130015

More details:






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

2(1H)-Pyridinone, 5-(trifluoromethyl)- [ACD/Index Name]
2-Hydroxy-5-(trifluoromethyl)pyridine
2-Pyridinol, 5-(trifluoromethyl)- [ACD/Index Name]
33252-63-0 [RN]
5-(Trifluormethyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-(Trifluormethyl)pyridin-2(1H)-on
5-(trifluoromethyl)-1,2-dihydropyridin-2-one
5-(Trifluoromethyl)-2(1H)-pyridinone [ACD/IUPAC Name]
5-(Trifluorométhyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
5-(Trifluoromethyl)pyridin-2(1H)-one
More...

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

442801_ALDRICH [DBID]
BR-25784 [DBID]
Maybridge1_006426 [DBID]
MFCD00042315 [DBID]
PY-7192 [DBID]
TPC-PY072 [DBID]
ZINC00078089 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-03348]
      White Powder Novochemy [NC-03348]
    • Safety:

      20/21/36/37/39 Novochemy [NC-03348]
      36/37/38 Novochemy [NC-03348]
      GHS07; GHS09 Novochemy [NC-03348]
      H332; H403 Novochemy [NC-03348]
      Irritant SynQuest 20209, 4H01-3-25
      IRRITANT, CORROSIVE Matrix Scientific 001502
      P309+P311; P211; P242 Novochemy [NC-03348]
      R36/37/38 SynQuest 20209, 4H01-3-25
      R52/53 Novochemy [NC-03348]
      S22,S24/25,S36/37/39,S45 SynQuest 20209, 4H01-3-25
      Warning Novochemy [NC-03348]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18558

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 286.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 127.3±25.9 °C
Index of Refraction: 1.457
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 46.08
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 42.58
Polar Surface Area: 33 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 114.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  1.651e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.772E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3596
   Biowin2 (Non-Linear Model)     :   0.0923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0476
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 5.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3240 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.233 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.9
      Log Koc:  2.346 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5342  hours   (222.6 days)
    Half-Life from Model Lake : 5.839E+004  hours   (2433 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.438           6.78         1000       
   Water     50              900          1000       
   Soil      49.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 638 hr




                    

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