ChemSpider 2D Image | 3-Bromopyridine | C5H4BrN

3-Bromopyridine

  • Molecular FormulaC5H4BrN
  • Average mass157.996 Da
  • Monoisotopic mass156.952698 Da
  • ChemSpider ID11783

More details:

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

210-952-0 [EINECS]
3-Bromopyridine [ACD/IUPAC Name]
3-Bromopyridine [French] [ACD/IUPAC Name]
3-Brompyridin [German] [ACD/IUPAC Name]
626-55-1 [RN]
Pyridine, 3-bromo- [ACD/Index Name]
β-Bromopyridine
β-BROMOPYRIDINE
210-952-0MFCD00006373
3- Pyridyl bromide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006373 [DBID]
XMN8H2XE9H [DBID]
18280_FLUKA [DBID]
AI3-17853 [DBID]
AIDS020379 [DBID]
AIDS-020379 [DBID]
B80208_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 3974 [DBID]
NSC3974 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 168.2±13.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.562
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: 1.75
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.91
ACD/KOC (pH 5.5): 166.39
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.93
ACD/KOC (pH 7.4): 166.78
Polar Surface Area: 13 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 98.8±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) =  1.69
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -27.3 deg C
    BP  (exp database):  173 deg C
    VP  (exp database):  1.75E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3006
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-006  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.337E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -3.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4074
   Biowin2 (Non-Linear Model)     :   0.0724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4083
   Biowin6 (MITI Non-Linear Model):   0.3746
 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):  233 Pa (1.75 mm Hg)
  Log Koa (Koawin est  ): 5.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  8.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  6.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2329 E-12 cm3/molecule-sec
      Half-Life =    45.922 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      295.7  hours   (12.32 days)
    Half-Life from Model Lake :       3331  hours   (138.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       4.11            1.1e+003     1000       
   Water     37.7            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 753 hr

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