ChemSpider 2D Image | 2-Bromo-5-nitropyridine | C5H3BrN2O2

2-Bromo-5-nitropyridine

  • Molecular FormulaC5H3BrN2O2
  • Average mass202.993 Da
  • Monoisotopic mass201.937775 Da
  • ChemSpider ID70615

More details:






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

224-777-2 [EINECS]
2-Brom-5-nitropyridin [German] [ACD/IUPAC Name]
2-Bromo-5-Nitro pyridine
2-Bromo-5-nitropyridine [ACD/IUPAC Name]
2-Bromo-5-nitropyridine [French] [ACD/IUPAC Name]
4487-59-6 [RN]
Pyridine, 2-bromo-5-nitro- [ACD/Index Name]
[4487-59-6] [RN]
15862-30-3 [RN]
2-​bromo-​5-​nitropyridine
More...

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

MFCD00006222 [DBID]
324833_ALDRICH [DBID]
AC-907/25014031 [DBID]
CCRIS 4693 [DBID]
NSC73702 [DBID]
ZINC00331610 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      139-141 °C Manchester Organics X20552
      138 °C Jean-Claude Bradley Open Melting Point Dataset 2178
      136-140 °C Alfa Aesar L15661
      136-140 °C Oakwood
      139-141 °C Sigma-Aldrich ALDRICH-324833
      136-140 °C Oakwood 045134
    • Experimental Boiling Point:

      145-147 deg C / 10 mm (313.0728-315.8039 °C / 760 mmHg) Manchester Organics X20552
      145-147 °C / 10 mm (313.0728-315.8039 °C / 760 mmHg) Alfa Aesar L15661
      145-147 °C / 10 mm (313.0728-315.8039 °C / 760 mmHg) Oakwood
      145-147 °C / 10 mmHg (313.0728-315.8039 °C / 760 mmHg) Sigma-Aldrich ALDRICH-324833
      145-147 °C / 10 mm (313.0728-315.8039 °C / 760 mmHg) Oakwood 045134
  • Predicted Physico-chemical Properties
  • Miscellaneous

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

Density: 1.8±0.1 g/cm3
Boiling Point: 289.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 122.2±21.8 °C
Index of Refraction: 1.614
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.38
ACD/KOC (pH 5.5): 116.01
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.38
ACD/KOC (pH 7.4): 116.01
Polar Surface Area: 59 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 110.7±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0043  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  879.5
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0810
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.2742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 7.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  0.0014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0291 E-12 cm3/molecule-sec
      Half-Life =   367.435 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309
      Log Koc:  2.490 

 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 = 0.464 (BCF = 2.913)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.515E+004  hours   (3131 days)
    Half-Life from Model Lake :   8.2E+005  hours   (3.417E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           8.82e+003    1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.47e+003 hr




                    

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