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Search term: DATA_SOURCE in ('Alkamid')

ChemSpider 2D Image | Linoleoyl Ethanolamide | C20H37NO2

Linoleoyl Ethanolamide

  • Molecular FormulaC20H37NO2
  • Average mass323.513 Da
  • Monoisotopic mass323.282440 Da
  • ChemSpider ID4446566
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-N-(2-Hydroxyethyl)-9,12-octadecadienamid [German] [ACD/IUPAC Name]
(9Z,12Z)-N-(2-Hydroxyethyl)-9,12-octadecadienamide [ACD/IUPAC Name]
(9Z,12Z)-N-(2-Hydroxyéthyl)-9,12-octadécadiénamide [French] [ACD/IUPAC Name]
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide
269-029-6 [EINECS]
68171-52-8 [RN]
9,12-Octadecadienamide, N-(2-hydroxyethyl)-, (9Z,12Z)- [ACD/Index Name]
Linoleoyl Ethanolamide
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dien-1-amide
(9Z,12Z)-Octadeca-9,12-dienoic acid (2-hydroxy-ethyl)-amide
More...

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

CHEBI:64032 [DBID]
LMFA08040004 [DBID]
nchembio.86-comp29 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 499.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.4±6.0 kJ/mol
Flash Point: 255.6±26.8 °C
Index of Refraction: 1.484
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17683.57
ACD/KOC (pH 5.5): 38194.20
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17683.57
ACD/KOC (pH 7.4): 38194.20
Polar Surface Area: 49 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 349.3±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 6.95E-010 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):  0.108
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -8.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0708
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7544
   Biowin6 (MITI Non-Linear Model):   0.7725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0734
 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):  9.27E-008 Pa (6.95E-010 mm Hg)
  Log Koa (Koawin est  ): 14.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  40.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5391 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 160.7391 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.518E+004
      Log Koc:  4.181 

 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 = 2.733 (BCF = 541.3)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+007  hours   (5.114E+005 days)
    Half-Life from Model Lake : 1.339E+008  hours   (5.579E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0354          0.661        1000       
   Water     9.56            360          1000       
   Soil      42.2            720          1000       
   Sediment  48.2            3.24e+003    0          
     Persistence Time: 853 hr




                    

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