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Search term: 100367-40-6 (Found by approved synonym)
ChemSpider 2D Image | 5-Bromo-4-methyl-3-nitro-2-pyridinamine | C6H6BrN3O2

5-Bromo-4-methyl-3-nitro-2-pyridinamine

  • Molecular FormulaC6H6BrN3O2
  • Average mass232.035 Da
  • Monoisotopic mass230.964325 Da
  • ChemSpider ID5548941

More details:

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

100367-40-6 [RN]
5-Brom-4-methyl-3-nitro-2-pyridinamin [German] [ACD/IUPAC Name]
5-Bromo-4-methyl-3-nitro-2-pyridinamine [ACD/IUPAC Name]
5-Bromo-4-méthyl-3-nitro-2-pyridinamine [French] [ACD/IUPAC Name]
5-bromo-4-methyl-3-nitropyridin-2-amine
[100367-40-6] [RN]
2-amino-3-nitro -5-bromo-4-picoline
2-Amino-5-bromo-3-nitro-4-methylpyridine
2-Amino-5-bromo-3-nitro-4-picoline
2-amino-5-bromo-4-methyl-3-nitropridine
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: 1.8±0.1 g/cm3
    Boiling Point: 314.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 143.8±26.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.79
    ACD/KOC (pH 5.5): 450.65
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.80
    ACD/KOC (pH 7.4): 450.66
    Polar Surface Area: 85 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 129.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  97.21
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -8.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1120
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9568  (months      )
   Biowin4 (Primary Survey Model) :   3.0554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5181
 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):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 11.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  0.0516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1769 E-12 cm3/molecule-sec
      Half-Life =    60.473 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.1
      Log Koc:  2.159 

 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 = 1.540 (BCF = 34.69)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.428E+006  hours   (3.928E+005 days)
    Half-Life from Model Lake : 1.028E+008  hours   (4.285E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00049         1.45e+003    1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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