ChemSpider 2D Image | 5-Chloro-3-fluoro-2-methylaminopyridine | C6H6ClFN2

5-Chloro-3-fluoro-2-methylaminopyridine

  • Molecular FormulaC6H6ClFN2
  • Average mass160.577 Da
  • Monoisotopic mass160.020355 Da
  • ChemSpider ID8948583

More details:

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

220714-72-7 [RN]
2-Pyridinamine, 5-chloro-3-fluoro-N-methyl- [ACD/Index Name]
5-Chlor-3-fluor-N-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
5-Chloro-3-fluoro-2-methylaminopyridine
5-Chloro-3-fluoro-N-methyl-2-pyridinamine [ACD/IUPAC Name]
5-Chloro-3-fluoro-N-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
5-Chloro-3-fluoro-N-methylpyridin-2-amine
(5-chloro-3-fluoro(2-pyridyl))methylamine
[220714-72-7] [RN]
103061-55-8 [RN]
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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: 1.4±0.1 g/cm3
    Boiling Point: 221.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.8±3.0 kJ/mol
    Flash Point: 87.9±27.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.38
    ACD/KOC (pH 5.5): 246.04
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.41
    ACD/KOC (pH 7.4): 246.51
    Polar Surface Area: 25 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 118.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.245  (Modified Grain method)
    Subcooled liquid VP: 0.256 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):  1554
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9834e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -6.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7096
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8817  (months      )
   Biowin4 (Primary Survey Model) :   3.3371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5266
 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):  34.1 Pa (0.256 mm Hg)
  Log Koa (Koawin est  ): 8.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-008 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-006 
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  0.00838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7989 E-12 cm3/molecule-sec
      Half-Life =     5.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.1
      Log Koc:  2.241 

 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 = 0.780 (BCF = 6.023)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+005  hours   (6536 days)
    Half-Life from Model Lake : 1.711E+006  hours   (7.13E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0352          143          1000       
   Water     25              1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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