ChemSpider 2D Image | 2-fluoromethylpyridine | C6H6FN

2-fluoromethylpyridine

  • Molecular FormulaC6H6FN
  • Average mass111.117 Da
  • Monoisotopic mass111.048424 Da
  • ChemSpider ID13889143

More details:

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

173974-87-3 [RN]
2-(Fluormethyl)pyridin [German] [ACD/IUPAC Name]
2-(Fluoromethyl)pyridine [ACD/IUPAC Name]
2-(Fluorométhyl)pyridine [French] [ACD/IUPAC Name]
2-fluoromethylpyridine
Pyridine, 2-(fluoromethyl)- [ACD/Index Name]
142062-30-4 [RN]
2-FLUOROMETHYL-PYRIDINE
PYRIDINE, (FLUOROMETHYL)-
Pyridine, 2-(fluoromethyl)- (9CI)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 148.8±15.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 43.8±20.4 °C
Index of Refraction: 1.476
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 70.68
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 71.25
Polar Surface Area: 13 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 104.4±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.695e+005
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.840E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3426
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0881
 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):  831 Pa (6.23 mm Hg)
  Log Koa (Koawin est  ): 4.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-009 
       Octanol/air (Koa) model:  7.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-007 
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  6.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5195 E-12 cm3/molecule-sec
      Half-Life =    20.588 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 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 = 0.295 (BCF = 1.973)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.89  hours   (1.704 days)
    Half-Life from Model Lake :      534.5  hours   (22.27 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.07            494          1000       
   Water     43.6            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 603 hr

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