ChemSpider 2D Image | 2-Fluoronicotinic acid | C6H4FNO2

2-Fluoronicotinic acid

  • Molecular FormulaC6H4FNO2
  • Average mass141.100 Da
  • Monoisotopic mass141.022614 Da
  • ChemSpider ID86735

More details:

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

206-888-8 [EINECS]
2-Fluornicotinsäure [German] [ACD/IUPAC Name]
2-Fluoronicotinic acid [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-fluoro- [ACD/Index Name]
Acide 2-fluoronicotinique [French] [ACD/IUPAC Name]
Acide 2-fluoropyridine-3-carboxylique [French]
(2-Fluoronicotinic acid)
20925-85-3 [RN]

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

MFCD00040744 [DBID]
NSC51588 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      168-170 °C SynQuest
      161-165 °C (Literature) Indofine [08-306]
      168-170 °C Manchester Organics W10256
      163-165 °C MolMall
      168-170 °C Matrix Scientific
      170 °C (Decomposes) Alfa Aesar L19442
      168-170 °C Matrix Scientific 002396
      168-170 °C SynQuest 11197,
      164-165 °C Oakwood [005467]
      163-165 °C MolMall 100686
      161-165 °C LabNetwork LN00008732
      168-170 °C SynQuest 11197, 4H57-3-23
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-18390]
      Yellow Powder Novochemy [NC-03317]
    • Safety:

      20/21/22 Novochemy [NC-03317] , [NC-18390]
      20/21/36/37/39 Novochemy [NC-03317] , [NC-18390]
      26-37 Alfa Aesar L19442
      36/37/38 Alfa Aesar L19442
      GHS07 Biosynth W-106440
      GHS07; GHS09 Novochemy [NC-03317] , [NC-18390]
      H315; H319; H335 Biosynth W-106440
      H315-H319-H335 Alfa Aesar L19442
      H332; H403 Novochemy [NC-03317] , [NC-18390]
      IRRITANT Alfa Aesar L19442
      IRRITANT Matrix Scientific 002396
      Irritant/Store under Argon SynQuest 11197, 4H57-3-23
      P261; P305+P351+P338 Biosynth W-106440
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L19442
      P332+P313; P305+P351+P338 Novochemy [NC-03317] , [NC-18390]
      R36/37/38 SynQuest 11197, 4H57-3-23
      R52/53 Novochemy [NC-03317] , [NC-18390]
      S6,S7,S22,S24/25,S36/37/39,S45 SynQuest 11197, 4H57-3-23
      Warning Alfa Aesar L19442
      Warning Biosynth W-106440
      Warning Novochemy [NC-03317] , [NC-18390]
      Xi Abblis Chemicals AB1005256

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 298.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 134.4±21.8 °C
Index of Refraction: 1.542
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 99.4±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00935  (Modified Grain method)
    Subcooled liquid VP: 0.022 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):  2.844e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.104E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1073
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6779
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4564
 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):  2.93 Pa (0.022 mm Hg)
  Log Koa (Koawin est  ): 8.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  0.000125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-005 
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.00993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6916 E-12 cm3/molecule-sec
      Half-Life =    15.465 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.19E+006  hours   (1.746E+005 days)
    Half-Life from Model Lake :  4.57E+007  hours   (1.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00226         371          1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr


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