Found 1 result

Search term: 329974-09-6 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-2,6-diaminopyridine | C5H6BrN3

4-Bromo-2,6-diaminopyridine

  • Molecular FormulaC5H6BrN3
  • Average mass188.025 Da
  • Monoisotopic mass186.974503 Da
  • ChemSpider ID9610257

More details:

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

2,6-Pyridinediamine, 4-bromo- [ACD/Index Name]
329974-09-6 [RN]
4-Brom-2,6-pyridindiamin [German] [ACD/IUPAC Name]
4-Bromo-2,6-diaminopyridine
4-Bromo-2,6-pyridinediamine [ACD/IUPAC Name]
4-Bromo-2,6-pyridinediamine [French] [ACD/IUPAC Name]
4-bromopyridine-2,6-diamine
"4-BROMOPYRIDINE-2,6-DIAMINE"|"4-BROMOPYRIDINE-2,6-DIAMINE"
[329974-09-6] [RN]
2-(BOC-AMINO)-3-BUTEN-1-OL
More...

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

CCRIS 4693 [DBID]
E4 [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: 352.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.1±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: 2.15
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.01
    ACD/KOC (pH 5.5): 113.57
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 160.90
    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) =  1.14

 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):  5294
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 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]:  1.337E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -10.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.983
      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  ): 11.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000489 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  117.5
      Log Koc:  2.070 

 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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (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:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.61e-006       1.28         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement