ChemSpider 2D Image | N-[3-[Bis(2-hydroxyethyl)amino]propyl]octadecanamide | C25H52N2O3

N-[3-[Bis(2-hydroxyethyl)amino]propyl]octadecanamide

  • Molecular FormulaC25H52N2O3
  • Average mass428.692 Da
  • Monoisotopic mass428.397797 Da
  • ChemSpider ID97813

More details:






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

259-838-2 [EINECS]
55819-54-0 [RN]
N-[3-[Bis(2-hydroxyethyl)amino]propyl]octadecanamide
N-{3-[Bis(2-hydroxyethyl)amino]propyl}octadecanamid [German] [ACD/IUPAC Name]
N-{3-[Bis(2-hydroxyethyl)amino]propyl}octadecanamide [ACD/IUPAC Name]
N-{3-[Bis(2-hydroxyéthyl)amino]propyl}octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-[3-[bis(2-hydroxyethyl)amino]propyl]- [ACD/Index Name]
N-(3-(Bis(2-hydroxyethyl)amino)propyl)stearamide
N-[3-[bis(2-hydroxyethyl)amino]propyl]stearamide
N-Stearoylamidopropyl-N,N-bis(2-hydroxyethyl)amine
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 600.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.9±27.3 °C
Index of Refraction: 1.483
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 138.47
ACD/KOC (pH 5.5): 231.55
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 6985.20
ACD/KOC (pH 7.4): 11681.00
Polar Surface Area: 73 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 449.4±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-016  (Modified Grain method)
    Subcooled liquid VP: 9.61E-014 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):  0.02221
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.975E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.8129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9378
   Biowin6 (MITI Non-Linear Model):   0.8911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3407
 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):  1.28E-011 Pa (9.61E-014 mm Hg)
  Log Koa (Koawin est  ): 18.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+005 
       Octanol/air (Koa) model:  8.22E+005 
   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 = 143.0248 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 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    :  1.301E+004
      Log Koc:  4.114 

 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 = 2.773 (BCF = 592.5)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+011  hours   (1.072E+010 days)
    Half-Life from Model Lake : 2.808E+012  hours   (1.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0308          1.79         1000       
   Water     4.88            900          1000       
   Soil      41.2            1.8e+003     1000       
   Sediment  53.9            8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement