ChemSpider 2D Image | Oleic acid diethanolamine | C22H43NO3

Oleic acid diethanolamine

  • Molecular FormulaC22H43NO3
  • Average mass369.582 Da
  • Monoisotopic mass369.324280 Da
  • ChemSpider ID4896948

  • Double-bond stereo - Double-bond stereo

More details:

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

Oleic acid diethanolamide
(9E)-N,N-Bis(2-hydroxyethyl)-9-octadecenamid [German] [ACD/IUPAC Name]
(9E)-N,N-Bis(2-hydroxyethyl)-9-octadecenamide [ACD/IUPAC Name]
(9E)-N,N-Bis(2-hydroxyéthyl)-9-octadécénamide [French] [ACD/IUPAC Name]
9-Octadecenamide, N,N-bis(2-hydroxyethyl)-, (9E)- [ACD/Index Name]
Oleic acid diethanolamine
(E)-N,N-bis(2-hydroxyethyl)octadec-9-enamide
(Z)-N,N-Bis(2-hydroxyethyl)-9-octadecenamide
39390-56-2 [RN]
5299-69-4 [RN]
More...

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

BRN 1985420 [DBID]
EMID 6545 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 525.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±6.0 kJ/mol
    Flash Point: 271.7±28.7 °C
    Index of Refraction: 1.488
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 31580.58
    ACD/KOC (pH 5.5): 57845.43
    ACD/LogD (pH 7.4): 6.22
    ACD/BCF (pH 7.4): 31580.58
    ACD/KOC (pH 7.4): 57845.43
    Polar Surface Area: 61 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 384.7±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-013  (Modified Grain method)
    Subcooled liquid VP: 4.54E-011 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):  0.07525
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0576 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2076
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9465  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9638
   Biowin6 (MITI Non-Linear Model):   0.9281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4572
 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):  6.05E-009 Pa (4.54E-011 mm Hg)
  Log Koa (Koawin est  ): 14.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  496 
       Octanol/air (Koa) model:  240 
   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 = 110.8152 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 118.4152 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.158 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.084 Hrs (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    :  2033
      Log Koc:  3.308 

 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 = 2.625 (BCF = 421.5)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+008  hours   (4.51E+006 days)
    Half-Life from Model Lake : 1.181E+009  hours   (4.919E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0619          1.11         1000       
   Water     10.9            360          1000       
   Soil      45.7            720          1000       
   Sediment  43.3            3.24e+003    0          
     Persistence Time: 797 hr

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