ChemSpider 2D Image | 2-Chloro-5-fluoro-3-methylpyridine | C6H5ClFN

2-Chloro-5-fluoro-3-methylpyridine

  • Molecular FormulaC6H5ClFN
  • Average mass145.562 Da
  • Monoisotopic mass145.009460 Da
  • ChemSpider ID10248440

More details:

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

2-Chlor-5-fluor-3-methylpyridin [German] [ACD/IUPAC Name]
2-Chloro-5-fluoro-3-methylpyridine [ACD/IUPAC Name]
2-Chloro-5-fluoro-3-méthylpyridine [French] [ACD/IUPAC Name]
2-Chloro-5-fluoro-3-picoline
38186-84-4 [RN]
Pyridine, 2-chloro-5-fluoro-3-methyl- [ACD/Index Name]
T6NJ BG C1 EE [WLN]
[38186-84-4] [RN]
2-Chloro-3-methy-5-fluorolpyridine
2-Chloro-3-methyl-5-fluoropyridine
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: 177.9±35.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 61.4±25.9 °C
Index of Refraction: 1.504
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.62
ACD/KOC (pH 5.5): 248.88
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 248.88
Polar Surface Area: 13 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 115.1±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1055
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6853.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -1.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4141
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9749  (months      )
   Biowin4 (Primary Survey Model) :   3.3986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5122
 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):  221 Pa (1.66 mm Hg)
  Log Koa (Koawin est  ): 3.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  2.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-007 
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  1.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4893 E-12 cm3/molecule-sec
      Half-Life =    21.861 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-007 (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 = 0.991 (BCF = 9.805)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000425 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.893  hours
    Half-Life from Model Lake :      132.7  hours   (5.53 days)

 Removal In Wastewater Treatment:
    Total removal:              18.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:               15.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.1            525          1000       
   Water     27.9            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 443 hr

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