ChemSpider 2D Image | 2-Chloro-5-fluoropyridine | C5H3ClFN

2-Chloro-5-fluoropyridine

  • Molecular FormulaC5H3ClFN
  • Average mass131.535 Da
  • Monoisotopic mass130.993805 Da
  • ChemSpider ID2062945

More details:

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

1561383 [Beilstein]
2-​Chloro-​5-​fluoropyridine [ACD/IUPAC Name]
2-Chlor-5-fluorpyridin [German] [ACD/IUPAC Name]
2-Chloro-5-fluoropyridine [ACD/IUPAC Name]
2-Chloro-5-fluoropyridine [French] [ACD/IUPAC Name]
31301-51-6 [RN]
Pyridine, 2-chloro-5-fluoro- [ACD/Index Name]
T6NJ BG EF [WLN]
3-Methyl-isatoicanhydride
8-methyl-1H-benzo[d][1,3]oxazine-2,4-dione;3-METHYL-ISATOIC ANHYDRIDE
More...

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

643556_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD03095332 [DBID] [MDL number]
ZINC02384133 [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: 147.5±20.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 43.0±21.8 °C
Index of Refraction: 1.503
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: 1.39
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.34
ACD/KOC (pH 5.5): 158.80
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.34
ACD/KOC (pH 7.4): 158.80
Polar Surface Area: 13 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 98.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3539
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -1.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0808  (months      )
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7886
 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):  619 Pa (4.64 mm Hg)
  Log Koa (Koawin est  ): 3.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-009 
       Octanol/air (Koa) model:  6.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-007 
       Mackay model           :  3.88E-007 
       Octanol/air (Koa) model:  5.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1353 E-12 cm3/molecule-sec
      Half-Life =    79.043 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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 = 0.570 (BCF = 3.716)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000385 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.914  hours
    Half-Life from Model Lake :        128  hours   (5.332 days)

 Removal In Wastewater Treatment:
    Total removal:              16.59  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:               14.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23              1.9e+003     1000       
   Water     39.6            1.44e+003    1000       
   Soil      37.3            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 326 hr

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