ChemSpider 2D Image | 2-{2-[2-(Dodecylamino)ethoxy]ethoxy}ethanol | C18H39NO3

2-{2-[2-(Dodecylamino)ethoxy]ethoxy}ethanol

  • Molecular FormulaC18H39NO3
  • Average mass317.507 Da
  • Monoisotopic mass317.292999 Da
  • ChemSpider ID2849682

More details:

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

2-{2-[2-(Dodecylamino)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Dodecylamino)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Dodécylamino)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[2-(dodecylamino)ethoxy]ethoxy]- [ACD/Index Name]
2-{2-[2-(dodecylamino)ethoxy]ethoxy}ethan-1-ol
65597-03-7 [RN]
ST50980550

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

Density: 0.9±0.1 g/cm3
Boiling Point: 422.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±6.0 kJ/mol
Flash Point: 209.4±23.2 °C
Index of Refraction: 1.458
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 7.83
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 16.91
ACD/KOC (pH 7.4): 65.06
Polar Surface Area: 51 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 344.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  67.37
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  385.94 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 :   4.40E-012  atm-m3/mole
   Group Method:   4.35E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -9.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3227
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8054
   Biowin6 (MITI Non-Linear Model):   0.7659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6762
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3113 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135
      Log Koc:  2.130 

 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 = 2.154 (BCF = 142.7)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.398E+010  hours   (9.993E+008 days)
    Half-Life from Model Lake : 2.616E+011  hours   (1.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       4.74e-006       1.71         1000       
   Water     15.9            360          1000       
   Soil      83              720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 789 hr

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