ChemSpider 2D Image | 4-Methyl-6-(trifluoromethyl)pyridin-2-ol | C7H6F3NO

4-Methyl-6-(trifluoromethyl)pyridin-2-ol

  • Molecular FormulaC7H6F3NO
  • Average mass177.124 Da
  • Monoisotopic mass177.040146 Da
  • ChemSpider ID8210706

More details:






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

2(1H)-Pyridinone, 4-methyl-6-(trifluoromethyl)- [ACD/Index Name]
2-Pyridinol, 4-methyl-6-(trifluoromethyl)-
4-Methyl-6-(trifluormethyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
4-Methyl-6-(trifluoromethyl)-2(1H)-pyridinone [ACD/IUPAC Name]
4-Méthyl-6-(trifluorométhyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
4-Methyl-6-(trifluoromethyl)pyridin-2-ol
[749256-84-6]
2(1H)-PYRIDINONE,4-METHYL-6-(TRIFLUOROMETHYL)-
2-hydroxy-4-methyl-6-(trifluoromethyl)pyridine
2-Hydroxy-4-methyl-6-(trifluoromethyl)-pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43655]
    • Safety:

      20/21/22 Novochemy [NC-43655]
      20/21/36/37/39 Novochemy [NC-43655]
      GHS07; GHS09 Novochemy [NC-43655]
      H332; H403 Novochemy [NC-43655]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43655]
      Warning Novochemy [NC-43655]
      Xn Novochemy [NC-43655]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 231.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.7±27.3 °C
Index of Refraction: 1.436
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 94.97
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 78.29
Polar Surface Area: 29 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 134.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
    Subcooled liquid VP: 0.00601 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):  4830
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.637E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -5.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.0769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0416
 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):  0.801 Pa (0.00601 mm Hg)
  Log Koa (Koawin est  ): 6.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-006 
       Octanol/air (Koa) model:  4.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  3.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6320 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.4
      Log Koc:  2.556 

 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 = 0.266 (BCF = 1.843)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3543  hours   (147.6 days)
    Half-Life from Model Lake : 3.877E+004  hours   (1615 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.177           2.83         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 781 hr




                    

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