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ChemSpider 2D Image | 2-Fluoropyridine | C5H4FN

2-Fluoropyridine

  • Molecular FormulaC5H4FN
  • Average mass97.090 Da
  • Monoisotopic mass97.032776 Da
  • ChemSpider ID9363

More details:






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

2-Fluoropyridine [ACD/IUPAC Name]
2-Fluoropyridine [French] [ACD/IUPAC Name]
2-Fluorpyridin [German] [ACD/IUPAC Name]
Pyridine, 2-fluoro- [ACD/Index Name]
[372-48-5]
2- Fluoropyridine
206-757-5 [EINECS]
2-Chloro-3-nitropyridine [ACD/IUPAC Name]
2-fluoranylpyridine
2-Fluoropyridin
More...

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

47460_FLUKA [DBID]
AI3-28562 [DBID]
BRN 0001515 [DBID]
CCRIS 1725 [DBID]
F15250_ALDRICH [DBID]
MFCD00006224 [DBID]
NSC 5077 [DBID]
NSC5077 [DBID]
ZINC01680673 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 125.9±13.0 °C at 760 mmHg
Vapour Pressure: 14.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 28.3±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: 0.84
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.63
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.63
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) =  0.84
       Exper. Ref:  Yamagami,C et al. (1990a)

 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):  11.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  127 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.286e+004
       log Kow used: 0.84 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75390 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.427E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (exp database)
  Log Kaw used:  -3.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.313
      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):  1.41E+003 Pa (10.6 mm Hg)
  Log Koa (Koawin est  ): 4.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-009 
       Octanol/air (Koa) model:  5.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-008 
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  4.04E-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): 1.23E-007 (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: 0.84 (expkow database)

 Volatilization from Water:
    Henry LC:  8.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       71.1  hours   (2.963 days)
    Half-Life from Model Lake :      858.3  hours   (35.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.86            554          1000       
   Water     48.8            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 589 hr




                    

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