ChemSpider 2D Image | MFCD02259226 | C21H32O2

MFCD02259226

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID4926802

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaénoate de méthyle [French] [ACD/IUPAC Name]
2734-47-6 [RN]
5,8,11,14,17-Eicosapentaenoic acid, methyl ester, (5Z,8Z,11Z,14Z,17Z)- [ACD/Index Name]
5,8,11,14,17-Eicosapentaenoic acid, methyl ester, (all-Z)-
CIS-5,8,11,14,17-EICOSAPENTAENOIC ACID METHYL ESTER
eicosapentaenoic acid methyl ester
ICOSAPENT METHYL
Methyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate [ACD/IUPAC Name]
Methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Methyl-(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoat [German] [ACD/IUPAC Name]
More...

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

1914828 [DBID]
2O598O936I [DBID]
17266_FLUKA [DBID]
E2012_SIGMA [DBID]
UNII:2O598O936I [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2316 (estimated with error: 47) NIST Spectra mainlib_333527, replib_141687

    • Retention Index (Linear):

      2282.3 (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: 2734476; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 402.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 104.4±24.0 °C
Index of Refraction: 1.497
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32234.28
ACD/KOC (pH 5.5): 58700.00
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32234.28
ACD/KOC (pH 7.4): 58700.00
Polar Surface Area: 26 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 346.7±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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):  0.001103
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-002  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -0.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8795
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5724
   Biowin6 (MITI Non-Linear Model):   0.4002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0037
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 8.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  5.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.00437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.9729 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 327.9729 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.558 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.481 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): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+005
      Log Koc:  5.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.251 (BCF = 1783)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.91  hours
    Half-Life from Model Lake :      322.7  hours   (13.45 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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     3.78            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


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