ChemSpider 2D Image | Eicosapentaenoic acid | C20H30O2

Eicosapentaenoic acid

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID4941649

  • Double-bond stereo - Double-bond stereo

More details:

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

Eicosapentaenoic acid [Wiki]
(2E,4E,6E,8E,10E)-2,4,6,8,10-eicosapentaenoic acid
(2E,4E,6E,8E,10E)-2,4,6,8,10-Icosapentaenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10E)-2,4,6,8,10-Icosapentaensäure [German] [ACD/IUPAC Name]
1278561-18-4 [RN]
1553-41-9 [RN]
2,4,6,8,10-Eicosapentaenoic acid, (2E,4E,6E,8E,10E)- [ACD/Index Name]
5,8,11,14,17-EICOSAPENTAENOICACID
5E,7E,9E,14Z,17Z-icosapentaenoic acid
Acide (2E,4E,6E,8E,10E)-2,4,6,8,10-icosapentaénoïque [French] [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 468.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±6.0 kJ/mol
    Flash Point: 355.7±11.0 °C
    Index of Refraction: 1.513
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.23
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 4984.25
    ACD/KOC (pH 5.5): 6956.78
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 81.15
    ACD/KOC (pH 7.4): 113.27
    Polar Surface Area: 37 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 321.4±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) =  7.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.005814
       log Kow used: 7.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   7.92E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.693E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.85  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7847
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1937  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.2090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0982
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.0383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2432 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 210.7032 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.188750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.757500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     9.974 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.97E+004
      Log Koc:  4.599 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.286E+004  hours   (535.8 days)
    Half-Life from Model Lake : 1.404E+005  hours   (5851 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0411          1.14         1000       
   Water     3.77            360          1000       
   Soil      28.9            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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