ChemSpider 2D Image | Ethyl eicosapentaenoic acid | C22H34O2

Ethyl eicosapentaenoic acid

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID8007147
  • Double-bond stereo - Double-bond stereo


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

(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaénoate d'éthyle [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester
(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester
5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (5Z,8Z,11Z,14Z,17Z)- [ACD/Index Name]
5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (all-Z)-
86227-47-6 [RN]
all-cis-5,8,11,14,17-Eicosapentaenoic Acid Ethyl Ester
AMR 101
AMR-101
E-EPA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6GC8A4PAYH [DBID]
AMR101 [DBID]
UNII:6GC8A4PAYH [DBID]
UNII-6GC8A4PAYH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Irritant/Air Sensitive/Keep Cold/Store under Argon SynQuest 2323-1-46
    • Chemical Class:

      A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5<stereo>Z</stereo>,8<stereo>Z</stereo>,11<stereo>Z</stereo>,14<stereo>Z</stereo>,17<stereo>Z</stere o>)-icosapentaenoic acid with the hydroxy group of ethanol. ChEBI CHEBI:84883

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

Density: 0.9±0.1 g/cm3
Boiling Point: 417.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 103.1±24.0 °C
Index of Refraction: 1.496
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66430.09
ACD/KOC (pH 5.5): 98498.40
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 66430.09
ACD/KOC (pH 7.4): 98498.40
Polar Surface Area: 26 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 363.2±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 7.57E-006 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):  0.0003466
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-002  atm-m3/mole
   Group Method:   9.96E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -0.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8728
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.4061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0297
 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):  0.00101 Pa (7.57E-006 mm Hg)
  Log Koa (Koawin est  ): 8.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0969 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.4170 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 329.4170 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.426 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.378 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    25.388 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    16.502 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.918E+005
      Log Koc:  5.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.578 (BCF = 378.7)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.54  hours
    Half-Life from Model Lake :      289.3  hours   (12.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0111          0.286        1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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