ChemSpider 2D Image | 2-amino-5-bromo-4-methylpridine | C6H7BrN2

2-amino-5-bromo-4-methylpridine

  • Molecular FormulaC6H7BrN2
  • Average mass187.037 Da
  • Monoisotopic mass185.979248 Da
  • ChemSpider ID714362

More details:

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

2-amino-5-bromo-4-methylpridine
2-Amino-5-bromo-4-methylpyridine
2-Pyridinamine, 5-bromo-4-methyl- [ACD/Index Name]
5-Brom-4-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
5-bromo-4-methyl-2-pyridinamine [ACD/IUPAC Name]
5-Bromo-4-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
5-bromo-4-methylpyridin-2-amine
98198-48-2 [RN]
[98198-48-2] [RN]
142184-30-3 [RN]
More...

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

MFCD03427660 [DBID]
576786_ALDRICH [DBID]
AC-907/34104054 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar 44623, 44546
      26-36/37 Alfa Aesar 44623, 44546
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 44546
      H302-H312-H332-H315-H319-H335 Alfa Aesar 44623
      P280h-P305+P351+P338 Alfa Aesar 44623
      Warning Alfa Aesar 44623
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 44623
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar 44623

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

Density: 1.6±0.1 g/cm3
Boiling Point: 254.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 107.5±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: 2.44
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 9.77
ACD/KOC (pH 5.5): 156.15
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.35
ACD/KOC (pH 7.4): 245.38
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) =  1.97

 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):  1063
       log Kow used: 1.97 (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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.317
      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  ): 9.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  0.000509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4201 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.324 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 = 0.815 (BCF = 6.524)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.279E+005  hours   (3.033E+004 days)
    Half-Life from Model Lake : 7.941E+006  hours   (3.309E+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       0.00795         16.6         1000       
   Water     23.9            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement