ChemSpider 2D Image | N,N'-1,6-Hexanediylbis[2-(4-ethylphenoxy)acetamide] | C26H36N2O4

N,N'-1,6-Hexanediylbis[2-(4-ethylphenoxy)acetamide]

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID4353173

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

Acetamide, N,N'-1,6-hexanediylbis[2-(4-ethylphenoxy)- [ACD/Index Name]
N,N'-1,6-Hexandiylbis[2-(4-ethylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis[2-(4-ethylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis[2-(4-éthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
2-(4-ethylphenoxy)-N-(6-{[(4-ethylphenoxy)acetyl]amino}hexyl)acetamide
2-(4-ethylphenoxy)-N-(6-{[2-(4-ethylphenoxy)acetyl]amino}hexyl)acetamide
2-(4-ethylphenoxy)-N-[6-[[2-(4-ethylphenoxy)acetyl]amino]hexyl]acetamide
2-(4-ETHYLPHENOXY)-N-{6-[2-(4-ETHYLPHENOXY)ACETAMIDO]HEXYL}ACETAMIDE
2-(4-ethylphenoxy)-N-{6-[2-(4-ethylphenoxy)acetylamino]hexyl}acetamide
2-(4-Ethyl-phenoxy)-N-{6-[2-(4-ethyl-phenoxy)-acetylamino]-hexyl}-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41434953 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 695.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 374.5±31.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 127.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1637.61
    ACD/KOC (pH 5.5): 6955.52
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1637.61
    ACD/KOC (pH 7.4): 6955.53
    Polar Surface Area: 77 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 407.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-015  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  0.02038
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1644 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-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3313
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8512  (months      )
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3956
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9019
 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):  4.87E-010 Pa (3.65E-012 mm Hg)
  Log Koa (Koawin est  ): 17.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+003 
       Octanol/air (Koa) model:  3.27E+004 
   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 =  89.2186 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.775E+005
      Log Koc:  5.762 

 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 = 3.739 (BCF = 5483)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+010  hours   (4.741E+008 days)
    Half-Life from Model Lake : 1.241E+011  hours   (5.172E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0275          2.88         1000       
   Water     3.68            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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