ChemSpider 2D Image | 4,4'-[2,2'-Biphenyldiylbis(oxy)]dianiline | C24H20N2O2

4,4'-[2,2'-Biphenyldiylbis(oxy)]dianiline

  • Molecular FormulaC24H20N2O2
  • Average mass368.428 Da
  • Monoisotopic mass368.152466 Da
  • ChemSpider ID943559

More details:

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

4,4'-(biphenyl-2,2'-diylbis(oxy))dianiline
4,4'-[2,2'-Biphenyldiylbis(oxy)]dianilin [German] [ACD/IUPAC Name]
4,4'-[2,2'-Biphenyldiylbis(oxy)]dianiline [ACD/IUPAC Name]
4,4'-[2,2'-Biphényldiylbis(oxy)]dianiline [French] [ACD/IUPAC Name]
4,4'-[Biphenyl-2,2'-diylbis(oxy)]dianiline
65801-73-2 [RN]
Benzenamine, 4,4'-[[1,1'-biphenyl]-2,2'-diylbis(oxy)]bis- [ACD/Index Name]
2,2'-bis(4-aminophenoxy)biphenyl
2,2-bis(4-aminophenoxy)biphenyl
2,2'-bis(p-aminophenoxy)biphenyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00834398 [DBID]
ZINC00838076 [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: 559.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 311.7±23.8 °C
    Index of Refraction: 1.670
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 701.77
    ACD/KOC (pH 5.5): 3446.62
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 977.84
    ACD/KOC (pH 7.4): 4802.48
    Polar Surface Area: 71 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 300.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  0.9115
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032521 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-014  atm-m3/mole
   Group Method:   1.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -11.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3685
   Biowin2 (Non-Linear Model)     :   0.1765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9988  (months      )
   Biowin4 (Primary Survey Model) :   3.2536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8904
 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):  9.37E-008 Pa (7.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32 
       Octanol/air (Koa) model:  5.57E+003 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  6.88E+005
      Log Koc:  5.838 

 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 = 2.654 (BCF = 451.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.793E+009  hours   (2.414E+008 days)
    Half-Life from Model Lake :  6.32E+010  hours   (2.633E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00169         1.28         1000       
   Water     8.17            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  5.82            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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