ChemSpider 2D Image | (E,E)-N,N'-1,4-Phenylenebis[1-(2-methylphenyl)methanimine] | C22H20N2

(E,E)-N,N'-1,4-Phenylenebis[1-(2-methylphenyl)methanimine]

  • Molecular FormulaC22H20N2
  • Average mass312.408 Da
  • Monoisotopic mass312.162659 Da
  • ChemSpider ID1067962

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,4-Phenylenbis[1-(2-methylphenyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,4-Phenylenebis[1-(2-methylphenyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,4-Phénylènebis[1-(2-méthylphényl)méthanimine] [French] [ACD/IUPAC Name]
1,4-Benzenediamine, N1,N4-bis[(1E)-(2-methylphenyl)methylene]- [ACD/Index Name]
N,N'-Bis[(E)-(2-methylphenyl)methylene]benzene-1,4-diamine
(1E)-1-(2-METHYLPHENYL)-N-{4-[(E)-[(2-METHYLPHENYL)METHYLIDENE]AMINO]PHENYL}METHANIMINE
(1E)-1-{4-[(1E)-2-(2-methylphenyl)-1-azavinyl]phenyl}-2-(2-methylphenyl)-1-azaethene
(2-methylbenzylidene){4-[(2-methylbenzylidene)amino]phenyl}amine
(N1E,N4E)-N1,N4-bis(2-methylbenzylidene)benzene-1,4-diamine
1,4-benzenediamine, N,N'-bis[(1E)-(2-methylphenyl)methylene]-
More...

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

ZINC01087215 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 500.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 249.6±30.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 102.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2158.82
    ACD/KOC (pH 5.5): 7957.33
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2688.28
    ACD/KOC (pH 7.4): 9908.90
    Polar Surface Area: 25 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 37.4±7.0 dyne/cm
    Molar Volume: 308.8±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.2068
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -4.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7082
   Biowin2 (Non-Linear Model)     :   0.4321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0553
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9864
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 9.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.000867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.0649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7494 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.167E+006
      Log Koc:  6.855 

 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 = 3.538 (BCF = 3455)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      474.3  hours   (19.76 days)
    Half-Life from Model Lake :       5323  hours   (221.8 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.225           14.5         1000       
   Water     6.76            900          1000       
   Soil      49.8            1.8e+003     1000       
   Sediment  43.2            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement