ChemSpider 2D Image | 4-[(E)-(5-Bromo-2-pyridinyl)diazenyl]-1,3-benzenediamine | C11H10BrN5

4-[(E)-(5-Bromo-2-pyridinyl)diazenyl]-1,3-benzenediamine

  • Molecular FormulaC11H10BrN5
  • Average mass292.135 Da
  • Monoisotopic mass291.011963 Da
  • ChemSpider ID3362180

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediamine, 4-[(E)-2-(5-bromo-2-pyridinyl)diazenyl]- [ACD/Index Name]
4-[(E)-(5-Brom-2-pyridinyl)diazenyl]-1,3-benzoldiamin [German] [ACD/IUPAC Name]
4-[(E)-(5-Bromo-2-pyridinyl)diazenyl]-1,3-benzenediamine [ACD/IUPAC Name]
4-[(E)-(5-Bromo-2-pyridinyl)diazényl]-1,3-benzènediamine [French] [ACD/IUPAC Name]
(E)-4-((5-bromopyridin-2-yl)diazenyl)benzene-1,3-diamine
1-(5-Bromo-2-pyridylazo)-2,4-diaminobenzene
1,3-Diamino-4-(5-bromo-2-pyridylazo)benzene
4-((5-Bromopyridin-2-yl)diazenyl)benzene-1,3-diamine
4-(5-Bromo-2-pyridylazo)-m-phenylenediamine
4-(5-BROMO-PYRIDIN-2-YLAZO)-M-PHENYLENE-
More...

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

95444_FLUKA [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 500.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.7±30.1 °C
    Index of Refraction: 1.725
    Molar Refractivity: 68.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.21
    ACD/KOC (pH 5.5): 340.63
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.21
    ACD/KOC (pH 7.4): 340.66
    Polar Surface Area: 90 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 62.7±7.0 dyne/cm
    Molar Volume: 173.0±7.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-006 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):  138.4
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7047.7 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 :   9.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3356
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3489
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  1 

 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): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1416
      Log Koc:  3.151 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+012  hours   (4.352E+010 days)
    Half-Life from Model Lake :  1.14E+013  hours   (4.748E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       7.2e-009        1.28         1000       
   Water     28.2            4.32e+003    1000       
   Soil      71.7            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement