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Search term: MF = 'C_{28}H_{24}N_{2}'
ChemSpider 2D Image | N,N'-Bis[(E)-(3-methylphenyl)methylene]biphenyl-2,2'-diamine | C28H24N2

N,N'-Bis[(E)-(3-methylphenyl)methylene]biphenyl-2,2'-diamine

  • Molecular FormulaC28H24N2
  • Average mass388.504 Da
  • Monoisotopic mass388.193939 Da
  • ChemSpider ID1645160

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-2,2'-Biphenyldiylbis[1-(3-methylphenyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-2,2'-Biphenyldiylbis[1-(3-methylphenyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-2,2'-Biphényldiylbis[1-(3-méthylphényl)méthanimine] [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-2,2'-diamine, N2,N2'-bis[(1E)-(3-methylphenyl)methylene]- [ACD/Index Name]
N,N'-Bis[(E)-(3-methylphenyl)methylene]biphenyl-2,2'-diamine
(1E)-1-(2-{2-[(1E)-2-(3-methylphenyl)-1-azavinyl]phenyl}phenyl)-2-(3-methylphenyl)-1-azaethene
(3-methylbenzylidene){2'-[(3-methylbenzylidene)amino]-2-biphenylyl}amine
(N2E,N2'E)-N2,N2'-bis(3-methylbenzylidene)-[1,1'-biphenyl]-2,2'-diamine
[1,1'-biphenyl]-2,2'-diamine, N,N'-bis[(1E)-(3-methylphenyl)methylene]-
[1,1'-biphenyl]-2,2'-diamine, N,N'-bis[(3-methylphenyl)methylene]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02848888 [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: 607.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 315.0±32.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 127.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.87
    ACD/LogD (pH 5.5): 7.16
    ACD/BCF (pH 5.5): 162140.61
    ACD/KOC (pH 5.5): 186173.95
    ACD/LogD (pH 7.4): 7.16
    ACD/BCF (pH 7.4): 163309.61
    ACD/KOC (pH 7.4): 187516.23
    Polar Surface Area: 25 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 376.7±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-011  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  0.002238
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.680E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6719
   Biowin2 (Non-Linear Model)     :   0.2052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1909  (months      )
   Biowin4 (Primary Survey Model) :   3.1501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2488
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3682
 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):  5.29E-007 Pa (3.97E-009 mm Hg)
  Log Koa (Koawin est  ): 12.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67 
       Octanol/air (Koa) model:  0.665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7367 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.707E+008
      Log Koc:  8.433 

 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 = 4.442 (BCF = 2.769e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6871  hours   (286.3 days)
    Half-Life from Model Lake : 7.512E+004  hours   (3130 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0493          7.18         1000       
   Water     1.42            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 4.95e+003 hr

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