ChemSpider 2D Image | Bismarck brown Y | C18H18N8

Bismarck brown Y

  • Molecular FormulaC18H18N8
  • Average mass346.389 Da
  • Monoisotopic mass346.165436 Da
  • ChemSpider ID13374
  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-benzenediamine, 4,4'-[1,3-phenylenebis(azo)]bis-
1,3-Benzenediamine, 4,4'-[1,3-phenylenedi(E)-2,1-diazenediyl]bis- [ACD/Index Name]
4,4'-[1,3-Phenylendi(E)-2,1-diazendiyl]di(1,3-benzoldiamin) [German] [ACD/IUPAC Name]
4,4'-[1,3-Phenylenedi(E)-2,1-diazenediyl]di(1,3-benzenediamine) [ACD/IUPAC Name]
4,4'-[1,3-Phénylènedi(E)-2,1-diazènediyl]di(1,3-benzènediamine) [French] [ACD/IUPAC Name]
Bismarck brown Y [Wiki]
1,3-Benzenediamine, 4,4'-(1,3-phenylenebis(azo))bis-
1,3-Bis(2,3-diaminophenylazo)benzene hydrochloride (Salt/Mix)
1052-38-6 [RN]

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

ZINC04365610 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 696.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 375.0±31.5 °C
Index of Refraction: 1.738
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.26
ACD/KOC (pH 5.5): 606.05
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.56
ACD/KOC (pH 7.4): 609.32
Polar Surface Area: 154 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 242.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-010 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):  28.23
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21588 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 :   6.26E-022  atm-m3/mole
   Group Method:   1.23E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.736E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -19.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8360
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2932  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9587
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2295
 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):  2.4E-008 Pa (1.8E-010 mm Hg)
  Log Koa (Koawin est  ): 21.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  125 
       Octanol/air (Koa) model:  1.75E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.765E+004
      Log Koc:  4.442 

 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: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.859E+017  hours   (3.691E+016 days)
    Half-Life from Model Lake : 9.665E+018  hours   (4.027E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       3.7e-011        1.28         1000       
   Water     16.8            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 3.81e+003 hr


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