ChemSpider 2D Image | Linoleic diethanolamide | C22H41NO3

Linoleic diethanolamide

  • Molecular FormulaC22H41NO3
  • Average mass367.566 Da
  • Monoisotopic mass367.308655 Da
  • ChemSpider ID8151859
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-N,N-Bis(2-hydroxyethyl)-9,12-octadecadienamid [German] [ACD/IUPAC Name]
(9Z,12Z)-N,N-Bis(2-hydroxyethyl)-9,12-octadecadienamide [ACD/IUPAC Name]
(9Z,12Z)-N,N-Bis(2-hydroxyéthyl)-9,12-octadécadiénamide [French] [ACD/IUPAC Name]
(9Z,12Z)-N,N-Bis(2-hydroxyethyl)octadeca-9,12-dienamide
260-410-2 [EINECS]
56863-02-6 [RN]
9,12-Octadecadienamide, N,N-bis(2-hydroxyethyl)-, (9Z,12Z)- [ACD/Index Name]
9,12-Octadecadienamide, N,N-bis(2-hydroxyethyl)-, (Z,Z)-
Linoleic acid diethanolamide
Linoleic diethanolamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AWQ57Z0E7S [DBID]
UNII:AWQ57Z0E7S [DBID]
UNII-AWQ57Z0E7S [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 525.6±50.0 °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±30.1 °C
Index of Refraction: 1.498
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12562.11
ACD/KOC (pH 5.5): 29901.81
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12562.11
ACD/KOC (pH 7.4): 29901.81
Polar Surface Area: 61 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 378.3±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-013  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.1181
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2086
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9509  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8833
   Biowin6 (MITI Non-Linear Model):   0.8598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2582
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 14.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  165 
   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 = 163.9101 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.1101 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.717 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): 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 = 2.459 (BCF = 287.9)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+008  hours   (5.112E+006 days)
    Half-Life from Model Lake : 1.338E+009  hours   (5.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0417          0.631        1000       
   Water     13.5            360          1000       
   Soil      51              720          1000       
   Sediment  35.4            3.24e+003    0          
     Persistence Time: 699 hr




                    

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