ChemSpider 2D Image | Bis(4-aminophenoxy)ethane | C14H16N2O2

Bis(4-aminophenoxy)ethane

  • Molecular FormulaC14H16N2O2
  • Average mass244.289 Da
  • Monoisotopic mass244.121185 Da
  • ChemSpider ID54425

More details:






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

4,4'-[1,2-Ethandiylbis(oxy)]dianilin [German] [ACD/IUPAC Name]
4,4'-[1,2-Ethanediylbis(oxy)]dianiline [ACD/IUPAC Name]
4,4'-[1,2-Éthanediylbis(oxy)]dianiline [French] [ACD/IUPAC Name]
6052-10-4 [RN]
Benzenamine, 4,4'-[1,2-ethanediylbis(oxy)]bis- [ACD/Index Name]
Bis(4-aminophenoxy)ethane
[6052-10-4]
04.10.6052
1,2-BIS-(4-AMINOPHENOXY)ETHANE
1,2-Bis(p-aminophenoxy)ethane
More...

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

A2018/0084675 [DBID]
EU-0052126 [DBID]
TimTec1_004338 [DBID]
ZINC01785194 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 477.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 273.5±18.2 °C
Index of Refraction: 1.631
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 75.72
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.36
ACD/KOC (pH 7.4): 144.77
Polar Surface Area: 71 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 202.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-007  (Modified Grain method)
    Subcooled liquid VP: 6.98E-006 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):  526
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.279E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4276
   Biowin2 (Non-Linear Model)     :   0.5553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2250
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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):  0.000931 Pa (6.98E-006 mm Hg)
  Log Koa (Koawin est  ): 12.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  2.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2457 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1607
      Log Koc:  3.206 

 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 = 0.819 (BCF = 6.588)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.829E+007  hours   (2.846E+006 days)
    Half-Life from Model Lake :  7.45E+008  hours   (3.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000148        1.28         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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