ChemSpider 2D Image | 2,2'-{[(9E)-9-Octadecen-1-ylimino]bis(2,1-ethanediyloxy)}diethanol | C26H53NO4

2,2'-{[(9E)-9-Octadecen-1-ylimino]bis(2,1-ethanediyloxy)}diethanol

  • Molecular FormulaC26H53NO4
  • Average mass443.703 Da
  • Monoisotopic mass443.397461 Da
  • ChemSpider ID4940598
  • Double-bond stereo - Double-bond stereo


More details:






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

2,2'-{[(9E)-9-Octadecen-1-ylimino]bis(2,1-ethandiyloxy)}diethanol [German] [ACD/IUPAC Name]
2,2'-{[(9E)-9-Octadecen-1-ylimino]bis(2,1-ethanediyloxy)}diethanol [ACD/IUPAC Name]
2,2'-{[(9E)-9-Octadécén-1-ylimino]bis(2,1-éthanediyloxy)}diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[[(9E)-9-octadecen-1-ylimino]bis(2,1-ethanediyloxy)]bis- [ACD/Index Name]
2-(2-{[2-(2-HYDROXYETHOXY)ETHYL]((9E)-OCTADEC-9-EN-1-YL)AMINO}ETHOXY)ETHANOL
Elaidylamine, ethoxylated
Ethoxylated elaidylamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 548.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 285.5±28.7 °C
Index of Refraction: 1.482
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 98.05
ACD/KOC (pH 5.5): 210.27
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 4892.51
ACD/KOC (pH 7.4): 10491.93
Polar Surface Area: 62 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 466.3±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-014  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  0.1063
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6233 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   8.88E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0622
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7818
   Biowin6 (MITI Non-Linear Model):   0.6514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4343
 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):  8.91E-010 Pa (6.68E-012 mm Hg)
  Log Koa (Koawin est  ): 16.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  3.19E+003 
   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 = 249.3976 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 256.9977 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.966 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  697.1
      Log Koc:  2.843 

 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 = 2.484 (BCF = 304.5)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.457E+008  hours   (2.274E+007 days)
    Half-Life from Model Lake : 5.953E+009  hours   (2.48E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0125          0.692        1000       
   Water     3.75            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.55e+003 hr




                    

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