ChemSpider 2D Image | 2-Fluoro-3-iodo-5-picoline | C6H5FIN

2-Fluoro-3-iodo-5-picoline

  • Molecular FormulaC6H5FIN
  • Average mass237.014 Da
  • Monoisotopic mass236.945068 Da
  • ChemSpider ID8418707

More details:

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

153034-78-7 [RN]
2-Fluor-3-iod-5-methylpyridin [German] [ACD/IUPAC Name]
2-Fluoro-3-iodo-5-methylpyridine [ACD/IUPAC Name]
2-Fluoro-3-iodo-5-méthylpyridine [French] [ACD/IUPAC Name]
2-Fluoro-3-iodo-5-picoline
MFCD03095303 [MDL number]
Pyridine, 2-fluoro-3-iodo-5-methyl- [ACD/Index Name]
[153034-78-7] [RN]
2-Fluoro-3-iodo-5-fluoropyridine
2-fluoro-3-iodo-5-methyl-pyridine
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: 1.9±0.1 g/cm3
    Boiling Point: 252.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.0±3.0 kJ/mol
    Flash Point: 106.5±25.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 42.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.20
    ACD/KOC (pH 5.5): 399.04
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.20
    ACD/KOC (pH 7.4): 399.04
    Polar Surface Area: 13 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 125.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Modified Grain method)
    Subcooled liquid VP: 0.126 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):  132.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1344.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -4.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0338
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9345  (months      )
   Biowin4 (Primary Survey Model) :   3.3049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3352
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9145
 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):  16.8 Pa (0.126 mm Hg)
  Log Koa (Koawin est  ): 6.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-007 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-006 
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3510 E-12 cm3/molecule-sec
      Half-Life =    30.476 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-005 (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 = 1.394 (BCF = 24.77)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      430.8  hours   (17.95 days)
    Half-Life from Model Lake :       4829  hours   (201.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.02  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             732          1000       
   Water     17.6            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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