ChemSpider 2D Image | 5-Bromo-6-methyl-3-pyridinamine | C6H7BrN2

5-Bromo-6-methyl-3-pyridinamine

  • Molecular FormulaC6H7BrN2
  • Average mass187.037 Da
  • Monoisotopic mass185.979248 Da
  • ChemSpider ID13425809

More details:

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

186593-43-1 [RN]
3-Pyridinamine, 5-bromo-6-methyl- [ACD/Index Name]
5-AMINO-3-BROMO-2-METHYLPYRIDINE
5-Brom-6-methyl-3-pyridinamin [German] [ACD/IUPAC Name]
5-Bromo-6-methyl-3-pyridinamine [ACD/IUPAC Name]
5-Bromo-6-méthyl-3-pyridinamine [French] [ACD/IUPAC Name]
5-Bromo-6-Methylpyridin-3-Amine
MFCD08060462 [MDL number]
[186593-43-1] [RN]
145099-44-1 [RN]
More...

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: 281.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 123.9±25.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 41.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 10.89
    ACD/KOC (pH 5.5): 186.83
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.04
    ACD/KOC (pH 7.4): 206.53
    Polar Surface Area: 39 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 117.4±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00607  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  3758
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.488e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   1.41E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.975E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2145
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2259  (months      )
   Biowin4 (Primary Survey Model) :   3.2287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1892
   Biowin6 (MITI Non-Linear Model):   0.0751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6367
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 8.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.00904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8990 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.320 (BCF = 2.09)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.679E+005  hours   (2.366E+004 days)
    Half-Life from Model Lake : 6.195E+006  hours   (2.581E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0136          16.1         1000       
   Water     38.4            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement