ChemSpider 2D Image | 2-[(E)-Benzylideneamino]-N-{2-[(Z)-benzylideneamino]phenyl}aniline | C26H21N3

2-[(E)-Benzylideneamino]-N-{2-[(Z)-benzylideneamino]phenyl}aniline

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID2035552

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Benzenediamine, N1-[(1E)-phenylmethylene]-N2-[2-[[(1Z)-phenylmethylene]amino]phenyl]- [ACD/Index Name]
2-[(E)-Benzylidenamino]-N-{2-[(Z)-benzylidenamino]phenyl}anilin [German] [ACD/IUPAC Name]
2-[(E)-Benzylideneamino]-N-{2-[(Z)-benzylideneamino]phenyl}aniline [ACD/IUPAC Name]
2-[(E)-Benzylidèneamino]-N-{2-[(Z)-benzylidèneamino]phényl}aniline [French] [ACD/IUPAC Name]

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

ZINC04235686 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 587.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 308.8±25.9 °C
Index of Refraction: 1.608
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 5854.94
ACD/KOC (pH 5.5): 16686.62
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6654.57
ACD/KOC (pH 7.4): 18965.58
Polar Surface Area: 37 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 351.0±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  0.05786
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.649E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5912
   Biowin2 (Non-Linear Model)     :   0.3471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4342
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6569
 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):  1.32E-006 Pa (9.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  8.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8800 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.116E+007
      Log Koc:  7.494 

 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 = 3.695 (BCF = 4957)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.232E+006  hours   (1.347E+005 days)
    Half-Life from Model Lake : 3.526E+007  hours   (1.469E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.023           1.26         1000       
   Water     5.47            900          1000       
   Soil      43.3            1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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