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Search term: MF = 'C_{26}H_{20}N_{2}O_{3}'
ChemSpider 2D Image | 4,4'-{Oxybis[4,1-phenylenenitrilo(E)methylylidene]}diphenol | C26H20N2O3

4,4'-{Oxybis[4,1-phenylenenitrilo(E)methylylidene]}diphenol

  • Molecular FormulaC26H20N2O3
  • Average mass408.449 Da
  • Monoisotopic mass408.147400 Da
  • ChemSpider ID12553594

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-{Oxybis[4,1-phenylenenitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
4,4'-{Oxybis[4,1-phénylènenitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
4,4'-{Oxybis[4,1-phenylennitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
Phenol, 4,4'-[oxybis[4,1-phenylenenitrilo(E)methylidyne]]bis- [ACD/Index Name]
165191-42-4 [RN]
4-({[4-(4-{[(E)-(4-hydroxyphenyl)methylidene]amino}phenoxy)phenyl]imino}methyl)phenol
4,4'-((1E,1'E)-((oxybis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))diphenol
4,4'-[oxybis(4,1-phenylenenitrilomethylylidene)]diphenol [ACD/IUPAC Name]
4,4'-{oxybis[benzene-4,1-diylnitrilo(E)methylylidene]}diphenol
4-[(1E)-[(4-{4-[(E)-[(4-HYDROXYPHENYL)METHYLIDENE]AMINO]PHENOXY}PHENYL)IMINO]METHYL]PHENOL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 644.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 343.7±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 121.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1455.92
    ACD/KOC (pH 5.5): 6178.82
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1550.11
    ACD/KOC (pH 7.4): 6578.59
    Polar Surface Area: 74 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 347.2±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 2.89E-012 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):  0.205
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.7814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0674
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2852
 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):  3.85E-010 Pa (2.89E-012 mm Hg)
  Log Koa (Koawin est  ): 19.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+003 
       Octanol/air (Koa) model:  4.56E+006 
   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 =  95.1655 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.068E+008
      Log Koc:  8.028 

 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 = 3.539 (BCF = 3462)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+012  hours   (1.157E+011 days)
    Half-Life from Model Lake :  3.03E+013  hours   (1.263E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00106         2.7          1000       
   Water     5.43            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  35.3            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

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