ChemSpider 2D Image | 3-Fluor-4-methylpyridin | C6H6FN

3-Fluor-4-methylpyridin

  • Molecular FormulaC6H6FN
  • Average mass111.117 Da
  • Monoisotopic mass111.048424 Da
  • ChemSpider ID306296

More details:

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

399-88-2 [RN]
3-Fluor-4-methylpyridin
3-Fluor-4-methylpyridin [German] [ACD/IUPAC Name]
3-Fluoro-4-methylpyridine [ACD/IUPAC Name]
3-Fluoro-4-méthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 3-fluoro-4-methyl- [ACD/Index Name]
[399-88-2] [RN]
1-(2-Fluoro-4-nitrophenyl)pyrrolidine [ACD/IUPAC Name]
1-Boc-4-(4-aminobenzyl)piperidine
385380-74-5 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD04114226 [DBID]
ZINC02599054 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 133.2±20.0 °C at 760 mmHg
Vapour Pressure: 10.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 34.3±21.8 °C
Index of Refraction: 1.477
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 100.39
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.45
ACD/KOC (pH 7.4): 101.33
Polar Surface Area: 13 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 103.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5096
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-006  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -3.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2152
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4316
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 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):  1.17E+003 Pa (8.78 mm Hg)
  Log Koa (Koawin est  ): 4.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-009 
       Octanol/air (Koa) model:  2.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.26E-008 
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  1.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7041 E-12 cm3/molecule-sec
      Half-Life =    15.190 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 0.495 (BCF = 3.127)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.17  hours   (1.466 days)
    Half-Life from Model Lake :      472.1  hours   (19.67 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.54            365          1000       
   Water     39.2            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 639 hr

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