ChemSpider 2D Image | 4,4'-[Oxybis(2,1-ethanediyloxy)]bis(N-phenylaniline) | C28H28N2O3

4,4'-[Oxybis(2,1-ethanediyloxy)]bis(N-phenylaniline)

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID26549

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

4,4'-[Oxybis(2,1-ethandiyloxy)]bis(N-phenylanilin) [German] [ACD/IUPAC Name]
4,4'-[Oxybis(2,1-ethanediyloxy)]bis(N-phenylaniline) [ACD/IUPAC Name]
4,4'-[Oxybis(2,1-éthanediyloxy)]bis(N-phénylaniline) [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-[oxybis(2,1-ethanediyloxy)]bis[N-phenyl- [ACD/Index Name]
(4-{2-[2-(4-anilinophenoxy)ethoxy]ethoxy}phenyl)phenylamine
17427-69-9 [RN]
2,2¡¯-BIS-(p-phenylaminopenoxy)-diethyl ether
2,2'-BIS(4-PHENYLAMINOPHENOXY)DIETHYL ETHER
2,2''-BIS-(4-PHENYLAMINOPHENOXY)DIETHYLETHER
4,4'-[oxybis(ethane-2,1-diyloxy)]bis(N-phenylaniline)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02952835 [DBID]

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±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 270.3±21.0 °C
Index of Refraction: 1.642
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7805.61
ACD/KOC (pH 5.5): 21269.53
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7806.72
ACD/KOC (pH 7.4): 21272.54
Polar Surface Area: 52 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 369.8±3.0 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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  0.009977
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2430
   Biowin2 (Non-Linear Model)     :   0.0835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8748  (months      )
   Biowin4 (Primary Survey Model) :   3.1497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1763
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7982
 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):  8.01E-008 Pa (6.01E-010 mm Hg)
  Log Koa (Koawin est  ): 19.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  7.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.0312 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.74E+005
      Log Koc:  5.989 

 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 = 4.019 (BCF = 1.045e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+012  hours   (4.741E+010 days)
    Half-Life from Model Lake : 1.241E+013  hours   (5.172E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       6.52e-006       1.13         1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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