ChemSpider 2D Image | 5-Bromo-2-(methylamino)pyridine | C6H7BrN2

5-Bromo-2-(methylamino)pyridine

  • Molecular FormulaC6H7BrN2
  • Average mass187.037 Da
  • Monoisotopic mass185.979248 Da
  • ChemSpider ID10344958

More details:

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

2-Pyridinamine, 5-bromo-N-methyl- [ACD/Index Name]
5-Brom-N-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
5-Bromo-2-(methylamino)pyridine
5-Bromo-N-methyl-2-pyridinamine [ACD/IUPAC Name]
5-Bromo-N-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
5-bromo-N-methylpyridin-2-amine
84539-30-0 [RN]
(5-bromo(2-pyridyl))methylamine
(5-Bromopyridin-2-yl)methanamine
(5-Bromo-pyridin-2-yl)-methyl-amine
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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: 1.6±0.1 g/cm3
    Boiling Point: 244.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 101.7±23.2 °C
    Index of Refraction: 1.622
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 17.87
    ACD/KOC (pH 5.5): 253.29
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.48
    ACD/KOC (pH 7.4): 332.87
    Polar Surface Area: 25 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 118.3±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0536  (Modified Grain method)
    Subcooled liquid VP: 0.0764 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):  1063
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5804e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1598
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1564
   Biowin6 (MITI Non-Linear Model):   0.0643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8335
 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):  10.2 Pa (0.0764 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-007 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5849 E-12 cm3/molecule-sec
      Half-Life =     2.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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 = 0.815 (BCF = 6.524)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+005  hours   (1.53E+004 days)
    Half-Life from Model Lake : 4.007E+006  hours   (1.67E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.021           71.6         1000       
   Water     23.7            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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