ChemSpider 2D Image | Eicosapentanoic acid | C20H30O2

Eicosapentanoic acid

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID393682
  • 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-Eicosapentaenoic acid
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaenoic acid [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaensäure [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid
(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic acid
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid
5,8,11,14,17-Eicosapentaenoic acid, (5Z,8Z,11Z,14Z,17Z)- [ACD/Index Name]
Acide (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaénoïque [French] [ACD/IUPAC Name]
all-cis-5,8,11,14,17-Eicosapentaenoic Acid
Eicosapentaenoic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28364 [DBID]
44864_FLUKA [DBID]
AIDS082784 [DBID]
AIDS-082784 [DBID]
C06428 [DBID]
CCRIS 3279 [DBID]
E2011_SIGMA [DBID]
E7006_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2406 (estimated with error: 51) NIST Spectra mainlib_336741, mainlib_333529
    • Retention Index (Linear):

      2334.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 10417944; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 439.3±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±6.0 kJ/mol
Flash Point: 336.0±18.0 °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: 6.23
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 2030.70
ACD/KOC (pH 5.5): 4747.92
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 32.41
ACD/KOC (pH 7.4): 75.78
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) =  0.044384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-005  atm-m3/mole
   Group Method:   1.86E-007  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:  -2.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.564
      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  ): 10.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.00899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.7808 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 328.7808 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.484 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.423 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): 0.354 (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:  1.86E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5476  hours   (228.2 days)
    Half-Life from Model Lake : 5.989E+004  hours   (2495 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       0.011           0.286        1000       
   Water     3.81            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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