ChemSpider 2D Image | 2-Fluoro-3-Hydroxy-6-Picoline | C6H6FNO

2-Fluoro-3-Hydroxy-6-Picoline

  • Molecular FormulaC6H6FNO
  • Average mass127.116 Da
  • Monoisotopic mass127.043343 Da
  • ChemSpider ID13455148

More details:

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

209328-87-0 [RN]
2-Fluor-6-methyl-3-pyridinol [German] [ACD/IUPAC Name]
2-Fluoro-3-Hydroxy-6-Picoline
2-Fluoro-6-methyl-3-pyridinol [ACD/IUPAC Name]
2-Fluoro-6-méthyl-3-pyridinol [French] [ACD/IUPAC Name]
2-fluoro-6-methylpyridin-3-ol
3-Pyridinol, 2-fluoro-6-methyl- [ACD/Index Name]
[209328-87-0] [RN]
'209328-87-0 [EINECS]
2-Fluoro-3-hydroxy-6-methylpyridine
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 289.4±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: 128.8±25.9 °C
    Index of Refraction: 1.523
    Molar Refractivity: 31.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.26
    ACD/KOC (pH 5.5): 107.01
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.39
    Polar Surface Area: 33 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 101.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.207  (Modified Grain method)
    Subcooled liquid VP: 0.216 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):  1.146e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2471.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1071
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9952
 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):  28.8 Pa (0.216 mm Hg)
  Log Koa (Koawin est  ): 8.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  7.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-006 
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  0.00594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8927 E-12 cm3/molecule-sec
      Half-Life =     3.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 0.125 (BCF = 1.335)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.985E+005  hours   (2.911E+004 days)
    Half-Life from Model Lake : 7.621E+006  hours   (3.175E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0121          88.8         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement