ChemSpider 2D Image | Ethyl 5-fluoronicotinate | C8H8FNO2

Ethyl 5-fluoronicotinate

  • Molecular FormulaC8H8FNO2
  • Average mass169.153 Da
  • Monoisotopic mass169.053909 Da
  • ChemSpider ID183078

More details:

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

22620-29-7 [RN]
3-Pyridinecarboxylic acid, 5-fluoro-, ethyl ester [ACD/Index Name]
5-Fluoronicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-fluoronicotinate [ACD/IUPAC Name]
ethyl 5-fluoropyridine-3-carboxylate
Ethyl-5-fluornicotinat [German] [ACD/IUPAC Name]
[22620-29-7] [RN]
3-PYRIDINECARBONYL CHLORIDE,5-FLUORO-,ETHYL ESTER
3-Pyridinecarboxylicacid, 5-fluoro-, ethyl ester
5-Fluoropyridine-3-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0473370 [DBID]
MFCD01692096 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 214.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 83.2±23.2 °C
    Index of Refraction: 1.489
    Molar Refractivity: 40.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 5.00
    ACD/KOC (pH 5.5): 110.17
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 5.00
    ACD/KOC (pH 7.4): 110.17
    Polar Surface Area: 39 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 141.3±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Modified Grain method)
    Subcooled liquid VP: 0.121 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):  4529
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9984e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-008  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1234
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6110
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3091
 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):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 6.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7664 E-12 cm3/molecule-sec
      Half-Life =     6.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.325 (BCF = 2.114)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9852  hours   (410.5 days)
    Half-Life from Model Lake : 1.076E+005  hours   (4483 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.775           145          1000       
   Water     37.8            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 981 hr

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