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ChemSpider 2D Image | 2,5-Dibromopyridine | C5H3Br2N

2,5-Dibromopyridine

  • Molecular FormulaC5H3Br2N
  • Average mass236.892 Da
  • Monoisotopic mass234.863205 Da
  • ChemSpider ID62562

More details:






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

2,5-Dibromo pyridine
2,5-Dibromopyridine [ACD/IUPAC Name]
2,5-Dibromopyridine [French] [ACD/IUPAC Name]
2,5-Dibrompyridin [German] [ACD/IUPAC Name]
Pyridine, 2,5-dibromo- [ACD/Index Name]
[624-28-2]
1393563-12-6 [RN]
1H-[1,3]DIOXOLO[7,8][1]BENZOXEPINO[2,3,4-IJ]ISOQUINOLINE,2,3,13,13A-TETRAHYDRO-6-METHOXY-1-METHYL-, HYDROCHLORIDE, (R)- (9CI)
2,5,-Dibromopyridine
2,5-DIBROMOPYRIDIN
More...

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

34325_FLUKA [DBID]
AC-907/30002037 [DBID]
D43107_ALDRICH [DBID]
MFCD00006221 [DBID]
NSC76597 [DBID]
ZINC00343301 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 235.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 96.4±21.8 °C
Index of Refraction: 1.607
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: 2.58
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.55
ACD/KOC (pH 5.5): 392.86
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.55
ACD/KOC (pH 7.4): 392.86
Polar Surface Area: 13 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 47.8±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0702  (Modified Grain method)
    Subcooled liquid VP: 0.0942 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):  173.3
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6101.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2595
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1895  (months      )
   Biowin4 (Primary Survey Model) :   3.1802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3321
   Biowin6 (MITI Non-Linear Model):   0.1965
 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):  12.6 Pa (0.0942 mm Hg)
  Log Koa (Koawin est  ): 6.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  2.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.63E-006 
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0668 E-12 cm3/molecule-sec
      Half-Life =   160.222 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-005 (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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      806.2  hours   (33.59 days)
    Half-Life from Model Lake :       8923  hours   (371.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            3.84e+003    1000       
   Water     18.4            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 1.56e+003 hr




                    

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