ChemSpider 2D Image | (E,E)-N,N'-1,2-Phenylenebis[1-(9-anthryl)methanimine] | C36H24N2

(E,E)-N,N'-1,2-Phenylenebis[1-(9-anthryl)methanimine]

  • Molecular FormulaC36H24N2
  • Average mass484.589 Da
  • Monoisotopic mass484.193939 Da
  • ChemSpider ID3667434

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,2-Phenylenbis[1-(9-anthryl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,2-Phenylenebis[1-(9-anthryl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,2-Phénylènebis[1-(9-anthryl)méthanimine] [French] [ACD/IUPAC Name]
1,2-Benzenediamine, N1,N2-bis[(1E)-9-anthracenylmethylene]- [ACD/Index Name]
(1E)-1-(ANTHRACEN-9-YL)-N-{2-[(E)-[(ANTHRACEN-9-YL)METHYLIDENE]AMINO]PHENYL}METHANIMINE
(1E)-1-ANTHRACEN-9-YL-N-{2-[(E)-(ANTHRACEN-9-YLMETHYLIDENE)AMINO]PHENYL}METHANIMINE
1-ANTHRACEN-9-YL-N-[2-(ANTHRACEN-9-YLMETHYLIDENEAMINO)PHENYL]METHANIMINE
N,N'-bis(9-anthrylmethylene)-1,2-benzenediamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 775.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 417.6±29.0 °C
Index of Refraction: 1.667
Molar Refractivity: 156.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 9.08
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2053394.25
ACD/LogD (pH 7.4): 9.08
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2081548.63
Polar Surface Area: 25 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 421.2±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) =  9.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-016  (Modified Grain method)
    Subcooled liquid VP: 2.25E-013 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):  1.149e-006
       log Kow used: 9.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8461e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.545E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.11  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5168
   Biowin2 (Non-Linear Model)     :   0.0204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.1486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5683
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1972
 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):  3E-011 Pa (2.25E-013 mm Hg)
  Log Koa (Koawin est  ): 17.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  4.74E+004 
   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 = 195.0238 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 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    :  1E+010
      Log Koc:  10.645

 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 = 1.914 (BCF = 82.05)
       log Kow used: 9.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.907E+006  hours   (3.295E+005 days)
    Half-Life from Model Lake : 8.626E+007  hours   (3.594E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0124          1.32         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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