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ChemSpider 2D Image | 3-Bromo-5-fluoropyridine | C5H3BrFN

3-Bromo-5-fluoropyridine

  • Molecular FormulaC5H3BrFN
  • Average mass175.986 Da
  • Monoisotopic mass174.943283 Da
  • ChemSpider ID716621

More details:






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

3-Brom-5-fluorpyridin [German] [ACD/IUPAC Name]
3-Bromo-5-fluoropyridine [ACD/IUPAC Name]
3-Bromo-5-fluoropyridine [French] [ACD/IUPAC Name]
Pyridine, 3-bromo-5-fluoro- [ACD/Index Name]
175135-46-3 [RN]
3-Bromo-5-fluoro pyridine
3-Bromo-5-fluoro-pyridine
3-Bromo-5-fluoropyridine 97%
3-Fluoro-5-Bromopyridine
3-Fluoro-5-Bromopyridine (en)
More...

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

646296_ALDRICH [DBID]
AO-160/25072004 [DBID]
MFCD04112555 [DBID]
ZINC00336455 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-05270]
      Colorless Liquid Novochemy [NC-05270]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar H25766
      20/21/36/37/39 Novochemy [NC-05270]
      26-36/37 Alfa Aesar H25766
      36/37/38 Novochemy [NC-05270]
      6.1 Alfa Aesar H25766
      Danger Biosynth W-202673
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar H25766
      GHS02; GHS07; GHS09 Novochemy [NC-05270]
      GHS05; GHS07 Biosynth W-202673
      H302; H315; H318; H335 Biosynth W-202673
      H302-H312-H332-H315-H319-H335 Alfa Aesar H25766
      H332; H403 Novochemy [NC-05270]
      Harmful/Irritant/Corrosive/Light Sensitive/Store under Argon SynQuest 3H32-B-35
      Irritant/Light sensitive/Store under inert gas SynQuest 25441, 3H32-B-35
      P261; P280; P305+P351+P338 Biosynth W-202673
      P280h-P305+P351+P338-P309-P310 Alfa Aesar H25766
      P332+P313; P305+P351+P338 Novochemy [NC-05270]
      R36/37/38 SynQuest 25441, 3H32-B-35
      R52/53 Novochemy [NC-05270]
      S6,S13,S22,S23,S24/25,S26,S36/37/39,S45 SynQuest 25441, 3H32-B-35
      TOXIC Matrix Scientific 018350
      Warning Alfa Aesar H25766
      Warning Novochemy [NC-05270]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H25766
      Xn Abblis Chemicals AB1005059

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

Density: 1.7±0.1 g/cm3
Boiling Point: 152.5±20.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 46.0±21.8 °C
Index of Refraction: 1.534
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.95
ACD/KOC (pH 5.5): 193.05
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.95
ACD/KOC (pH 7.4): 193.05
Polar Surface Area: 13 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 103.1±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1387
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-006  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -3.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   3.4350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  213 Pa (1.6 mm Hg)
  Log Koa (Koawin est  ): 5.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-008 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2918 E-12 cm3/molecule-sec
      Half-Life =    36.661 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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 = 0.759 (BCF = 5.742)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      111.5  hours   (4.647 days)
    Half-Life from Model Lake :       1328  hours   (55.33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.49            880          1000       
   Water     32.6            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 987 hr




                    

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