ChemSpider 2D Image | 2-Bromo-5-chloro-3-fluoropyridine | C5H2BrClFN

2-Bromo-5-chloro-3-fluoropyridine

  • Molecular FormulaC5H2BrClFN
  • Average mass210.432 Da
  • Monoisotopic mass208.904312 Da
  • ChemSpider ID9141009

More details:

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

2-Brom-5-chlor-3-fluorpyridin [German] [ACD/IUPAC Name]
2-Bromo-5-chloro-3-fluoropyridine [ACD/IUPAC Name]
2-Bromo-5-chloro-3-fluoropyridine [French] [ACD/IUPAC Name]
514797-97-8 [RN]
Pyridine, 2-bromo-5-chloro-3-fluoro- [ACD/Index Name]
(1R,4aS,10aR)-7-isopropyl-1-(isothiocyanatomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
[514797-97-8] [RN]
2-Bromo-3-fluoro-5-chloropyridine
2-bromo-5-chloro-3-fluoro-pyridine
59878-57-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 190.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.0±3.0 kJ/mol
    Flash Point: 69.2±25.9 °C
    Index of Refraction: 1.555
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 41.04
    ACD/KOC (pH 5.5): 496.96
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 41.04
    ACD/KOC (pH 7.4): 496.96
    Polar Surface Area: 13 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 115.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.348  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  262.1
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5637.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.676E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6100
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7704  (months      )
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8840
 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):  42.5 Pa (0.319 mm Hg)
  Log Koa (Koawin est  ): 6.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-008 
       Octanol/air (Koa) model:  8.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-006 
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  6.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0934 E-12 cm3/molecule-sec
      Half-Life =   114.462 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        351  hours   (14.62 days)
    Half-Life from Model Lake :       3951  hours   (164.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             2.75e+003    1000       
   Water     19.7            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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