ChemSpider 2D Image | N,N'-Bis[(E)-(4-ethoxyphenyl)methylene]biphenyl-2,2'-diamine | C30H28N2O2

N,N'-Bis[(E)-(4-ethoxyphenyl)methylene]biphenyl-2,2'-diamine

  • Molecular FormulaC30H28N2O2
  • Average mass448.556 Da
  • Monoisotopic mass448.215088 Da
  • ChemSpider ID1649395

  • 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-(4-ethoxyphenyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-2,2'-Biphenyldiylbis[1-(4-ethoxyphenyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-2,2'-Biphényldiylbis[1-(4-éthoxyphényl)méthanimine] [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-2,2'-diamine, N2,N2'-bis[(1E)-(4-ethoxyphenyl)methylene]- [ACD/Index Name]
N,N'-Bis[(E)-(4-ethoxyphenyl)methylene]biphenyl-2,2'-diamine
(4-ethoxybenzylidene){2'-[(4-ethoxybenzylidene)amino]-2-biphenylyl}amine
(N2E,N2'E)-N2,N2'-bis(4-ethoxybenzylidene)-[1,1'-biphenyl]-2,2'-diamine
[1,1'-biphenyl]-2,2'-diamine, N,N'-bis[(1E)-(4-ethoxyphenyl)methylene]-
[1,1'-biphenyl]-2,2'-diamine, N,N'-bis[(4-ethoxyphenyl)methylene]-
1-[(1E)-2-(2-{2-[(1E)-2-(4-ethoxyphenyl)-1-azavinyl]phenyl}phenyl)-2-azavinyl]-4-ethoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02854202 [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: 654.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 277.2±24.0 °C
    Index of Refraction: 1.574
    Molar Refractivity: 139.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 8.26
    ACD/LogD (pH 5.5): 7.25
    ACD/BCF (pH 5.5): 188212.59
    ACD/KOC (pH 5.5): 205857.27
    ACD/LogD (pH 7.4): 7.26
    ACD/BCF (pH 7.4): 193716.70
    ACD/KOC (pH 7.4): 211877.39
    Polar Surface Area: 43 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 421.7±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  0.0008567
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8355e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -7.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.7569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0917  (months      )
   Biowin4 (Primary Survey Model) :   3.3548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0203
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3758
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 14.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  148 
   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 =  75.4133 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 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    :  1.779E+008
      Log Koc:  8.250 

 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 = 4.375 (BCF = 2.369e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+006  hours   (6.071E+004 days)
    Half-Life from Model Lake :  1.59E+007  hours   (6.623E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0284          3.4          1000       
   Water     1.44            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

    Click to predict properties on the Chemicalize site


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