ChemSpider 2D Image | 2,5-Dibromo-3-fluoropyridine | C5H2Br2FN

2,5-Dibromo-3-fluoropyridine

  • Molecular FormulaC5H2Br2FN
  • Average mass254.883 Da
  • Monoisotopic mass252.853790 Da
  • ChemSpider ID14165563

More details:

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

156772-60-0 [RN]
2,5-Dibrom-3-fluorpyridin [German] [ACD/IUPAC Name]
2,5-Dibromo-3-fluoropyridine [ACD/IUPAC Name]
2,5-Dibromo-3-fluoropyridine [French] [ACD/IUPAC Name]
Pyridine, 2,5-dibromo-3-fluoro- [ACD/Index Name]
[156772-60-0] [RN]
132997-77-4 [RN]
2,5-Dibromo-3-fluoro-pyridine
2,5-Dibromo-3-Fluoropyridine (en)
MFCD06659497 [MDL number]
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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: 2.1±0.1 g/cm3
Boiling Point: 215.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 84.4±25.9 °C
Index of Refraction: 1.581
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.93
ACD/KOC (pH 5.5): 504.69
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.93
ACD/KOC (pH 7.4): 504.69
Polar Surface Area: 13 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 119.2±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0849  (Modified Grain method)
    Subcooled liquid VP: 0.117 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):  93
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5701.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -4.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2863
 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):  15.6 Pa (0.117 mm Hg)
  Log Koa (Koawin est  ): 7.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  2.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-006 
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  0.000221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0836 E-12 cm3/molecule-sec
      Half-Life =   127.909 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-005 (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 = 1.444 (BCF = 27.82)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      715.2  hours   (29.8 days)
    Half-Life from Model Lake :       7936  hours   (330.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.27  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.831           3.07e+003    1000       
   Water     11.7            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 3.43e+003 hr

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