ChemSpider 2D Image | 2,2'-{[2-(Dodecyloxy)ethyl]imino}diethanol | C18H39NO3

2,2'-{[2-(Dodecyloxy)ethyl]imino}diethanol

  • Molecular FormulaC18H39NO3
  • Average mass317.507 Da
  • Monoisotopic mass317.292999 Da
  • ChemSpider ID67021

More details:






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

1733-93-3 [RN]
2,2'-((2-(Dodecyloxy)ethyl)imino)bisethanol
2,2'-{[2-(Dodecyloxy)ethyl]imino}diethanol [ACD/IUPAC Name]
2,2'-{[2-(Dodecyloxy)ethyl]imino}diethanol [German] [ACD/IUPAC Name]
2,2'-{[2-(Dodécyloxy)éthyl]imino}diéthanol [French] [ACD/IUPAC Name]
217-073-1 [EINECS]
Ethanol, 2,2'-[[2-(dodecyloxy)ethyl]imino]bis- [ACD/Index Name]
2,2'-[2-(dodecyloxy)ethyl]imino]bisethanol
2-{[2-(DODECYLOXY)ETHYL](2-HYDROXYETHYL)AMINO}ETHANOL

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

5MYL465X9V [DBID]
UNII:5MYL465X9V [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 440.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 219.9±23.2 °C
Index of Refraction: 1.474
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 59.44
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 585.22
ACD/KOC (pH 7.4): 2583.32
Polar Surface Area: 53 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 334.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  79.11
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-011  atm-m3/mole
   Group Method:   1.99E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8469
   Biowin6 (MITI Non-Linear Model):   0.8509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1860
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  0.847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.7485 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.87
      Log Koc:  1.715 

 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 = 2.091 (BCF = 123.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+007  hours   (1.439E+006 days)
    Half-Life from Model Lake : 3.769E+008  hours   (1.57E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0254          1.64         1000       
   Water     17.3            360          1000       
   Soil      81.6            720          1000       
   Sediment  1               3.24e+003    0          
     Persistence Time: 712 hr




                    

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