ChemSpider 2D Image | 2,2'-[Oxybis(2,1-ethanediyloxy)]dianiline | C16H20N2O3

2,2'-[Oxybis(2,1-ethanediyloxy)]dianiline

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID209454

More details:

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

2,2'-[Oxybis(2,1-ethandiyloxy)]dianilin [German] [ACD/IUPAC Name]
2,2'-[Oxybis(2,1-ethanediyloxy)]dianiline [ACD/IUPAC Name]
2,2'-[Oxybis(2,1-éthanediyloxy)]dianiline [French] [ACD/IUPAC Name]
2,2'-[oxybis(ethane-2,1-diyloxy)]dianiline
2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]aniline
2-{2-[2-(2-aminophenoxy)ethoxy]ethoxy}phenylamine
Benzenamine, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- [ACD/Index Name]
1,5-bis(2-aminophenoxy)-3-oxapentane
2-(2-(2-(2-aminophenoxy)ethoxy)ethoxy)phenylamine
2-(2-(2-(2-aminophenoxy)ethoxy)ethoxy)phenylamine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0066879 [DBID]
MLS000084673 [DBID]
NSC45172 [DBID]
SMR000019021 [DBID]
ZINC01677286 [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: 494.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 275.9±21.0 °C
    Index of Refraction: 1.604
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.06
    ACD/KOC (pH 5.5): 256.30
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.20
    ACD/KOC (pH 7.4): 288.41
    Polar Surface Area: 80 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 242.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 9.54E-007 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):  508.9
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-015  atm-m3/mole
   Group Method:   2.87E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -12.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0592
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1671  (months      )
   Biowin4 (Primary Survey Model) :   3.3595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2803
 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):  0.000127 Pa (9.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2613 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.6
      Log Koc:  2.757 

 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 = 0.607 (BCF = 4.05)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.464E+010  hours   (1.443E+009 days)
    Half-Life from Model Lake : 3.779E+011  hours   (1.575E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.08e-007       1.2          1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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