ChemSpider 2D Image | Bandrowski's base | C18H18N6

Bandrowski's base

  • Molecular FormulaC18H18N6
  • Average mass318.376 Da
  • Monoisotopic mass318.159302 Da
  • ChemSpider ID140567

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,6E)-3,6-Bis[(4-aminophenyl)imino]-1,4-cyclohexadien-1,4-diamin [German] [ACD/IUPAC Name]
(3E,6E)-3,6-Bis[(4-aminophenyl)imino]-1,4-cyclohexadiene-1,4-diamine [ACD/IUPAC Name]
(3E,6E)-3,6-Bis[(4-aminophényl)imino]-1,4-cyclohexadiène-1,4-diamine [French] [ACD/IUPAC Name]
1,4-Benzenediamine, N1,N1'-(2,5-diamino-2,5-cyclohexadiene-1,4-diylidene)bis- [ACD/Index Name]
1,4-cyclohexadiene-1,4-diamine, 3,6-bis((p-aminophenyl)imino)-
20048-27-5 [RN]
Bandrowski's base
N1,N1'-(2,5-Diamino-2,5-cyclohexadiene-1,4-diylidene)di(1,4-benzenediamine)
1,4-Benzenediamine, N,N''-(2,5-diamino-2,5-cyclohexadiene-1,4-diylidene)bis- (9CI)
3,6-bis((p-aminophenyl)imino)-1,4-cyclohexadiene-1,4-diamine
More...

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

11464709; 2395527; 3038033 [DBID]
BRN 2395527 [DBID]
  • Miscellaneous

    • Chemical Class:

      A quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. ChEBI CHEBI:53109

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

Density: 1.4±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.715
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.37
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 63.29
Polar Surface Area: 129 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 233.3±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
    Subcooled liquid VP: 5.97E-009 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):  2.283e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1068.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.927E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4057
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2755
 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):  7.96E-007 Pa (5.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77 
       Octanol/air (Koa) model:  2.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.2800 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.240 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.212E+005
      Log Koc:  5.717 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.37E+015  hours   (2.654E+014 days)
    Half-Life from Model Lake : 6.949E+016  hours   (2.895E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.85e-010       0.734        1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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