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Search term: 103320-34-9 (Found by synonym)
ChemSpider 2D Image | 3,4-Diamino-6-bromopyridine | C5H6BrN3

3,4-Diamino-6-bromopyridine

  • Molecular FormulaC5H6BrN3
  • Average mass188.025 Da
  • Monoisotopic mass186.974503 Da
  • ChemSpider ID13735951

More details:

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

1033203-41-6 [RN]
3,4-Diamino-6-bromopyridine
3,4-Pyridinediamine, 6-bromo- [ACD/Index Name]
6-Brom-3,4-pyridindiamin [German] [ACD/IUPAC Name]
6-Bromo-3,4-pyridinediamine [ACD/IUPAC Name]
6-Bromo-3,4-pyridinediamine [French] [ACD/IUPAC Name]
6-Bromopyridine-3,4-diamine
"6-BROMOPYRIDINE-3,4-DIAMINE"
(2-diphenylphosphanyl-1-methyl-ethyl)-diphenyl-phosphane
[1033203-41-6] [RN]
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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: 1.8±0.1 g/cm3
    Boiling Point: 395.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.0±26.5 °C
    Index of Refraction: 1.712
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.04
    ACD/KOC (pH 5.5): 55.94
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.32
    ACD/KOC (pH 7.4): 63.53
    Polar Surface Area: 65 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 74.3±3.0 dyne/cm
    Molar Volume: 103.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000286  (Modified Grain method)
    Subcooled liquid VP: 0.00166 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):  6.615e+004
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3253e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -10.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0744
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1636  (months      )
   Biowin4 (Primary Survey Model) :   3.1874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0129
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7307
 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):  0.221 Pa (0.00166 mm Hg)
  Log Koa (Koawin est  ): 10.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000489 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0669 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000786 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+009  hours   (9.53E+007 days)
    Half-Life from Model Lake : 2.495E+010  hours   (1.04E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.06e-006       12.2         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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