ChemSpider 2D Image | 1363666 | C5H4FN

1363666

  • Molecular FormulaC5H4FN
  • Average mass97.090 Da
  • Monoisotopic mass97.032776 Da
  • ChemSpider ID61111

More details:






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

1363666
206-755-4 [EINECS]
372-47-4 [RN]
3-Fluoropyridine [ACD/IUPAC Name]
3-Fluoropyridine [French] [ACD/IUPAC Name]
3-Fluorpyridin [German] [ACD/IUPAC Name]
Pyridine, 3-fluoro- [ACD/Index Name]
[372-47-4]
19524-06-2 [RN]
206-755-4MFCD00006374
More...

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

MFCD00006374 [DBID]
196665_ALDRICH [DBID]
84597_FLUKA [DBID]
CCRIS 1717 [DBID]
CCRIS 4693 [DBID]
NSC 5078 [DBID]
NSC5078 [DBID]
ZINC01680674 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 107.5±0.0 °C at 760 mmHg
Vapour Pressure: 31.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 13.3±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.12
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.22
Polar Surface Area: 13 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 86.9±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) =  1.00
    Log Kow (Exper. database match) =  0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  107.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.623e+004
       log Kow used: 0.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6387e+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 :   8.23E-006  atm-m3/mole
   Group Method:   1.69E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (exp database)
  Log Kaw used:  -3.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2632
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  3.41E+003 Pa (25.6 mm Hg)
  Log Koa (Koawin est  ): 4.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-010 
       Octanol/air (Koa) model:  4.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-008 
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  3.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4635 E-12 cm3/molecule-sec
      Half-Life =    23.078 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.46
      Log Koc:  1.728 

 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: 0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.14  hours   (1.464 days)
    Half-Life from Model Lake :        466  hours   (19.42 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7               554          1000       
   Water     49.1            900          1000       
   Soil      43.8            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 548 hr




                    

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