ChemSpider 2D Image | 2-[(2-Ethylhexyl)oxy]-N-{2-[(2-ethylhexyl)oxy]ethyl}ethanamine | C20H43NO2

2-[(2-Ethylhexyl)oxy]-N-{2-[(2-ethylhexyl)oxy]ethyl}ethanamine

  • Molecular FormulaC20H43NO2
  • Average mass329.561 Da
  • Monoisotopic mass329.329376 Da
  • ChemSpider ID3595353

More details:

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

2-[(2-Ethylhexyl)oxy]-N-{2-[(2-ethylhexyl)oxy]ethyl}ethanamin [German] [ACD/IUPAC Name]
2-[(2-Ethylhexyl)oxy]-N-{2-[(2-ethylhexyl)oxy]ethyl}ethanamine [ACD/IUPAC Name]
2-[(2-Éthylhexyl)oxy]-N-{2-[(2-éthylhexyl)oxy]éthyl}éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[(2-ethylhexyl)oxy]-N-[2-[(2-ethylhexyl)oxy]ethyl]- [ACD/Index Name]
2-(2-ethylhexoxy)-N-[2-(2-ethylhexoxy)ethyl]ethanamine
bis({2-[(2-ethylhexyl)oxy]ethyl})amine
bis{2-[(2-ethylhexyl)oxy]ethyl}amine
MFCD00397667

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 394.7±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 185.7±10.4 °C
    Index of Refraction: 1.447
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 6.81
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 76.90
    ACD/KOC (pH 5.5): 127.54
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 3096.15
    ACD/KOC (pH 7.4): 5134.70
    Polar Surface Area: 30 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 381.0±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 5.42E-005 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):  0.6204
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-007  atm-m3/mole
   Group Method:   1.09E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.305E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -5.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2666
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0746  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3600
   Biowin6 (MITI Non-Linear Model):   0.1685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4227
 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):  0.00723 Pa (5.42E-005 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0148 
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.2964 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6967
      Log Koc:  3.843 

 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 = 2.425 (BCF = 266.3)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.751E+004  hours   (4063 days)
    Half-Life from Model Lake : 1.064E+006  hours   (4.433E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.043           1.4          1000       
   Water     6.96            360          1000       
   Soil      41.7            720          1000       
   Sediment  51.3            3.24e+003    0          
     Persistence Time: 1.06e+003 hr

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