ChemSpider 2D Image | MFCD00056293 | C24H36O2

MFCD00056293

  • Molecular FormulaC24H36O2
  • Average mass356.541 Da
  • Monoisotopic mass356.271515 Da
  • ChemSpider ID4903459

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaénoate d'éthyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-docosahexaenoic acid ethyl ester
4,7,10,13,16,19-Docosahexaenoic acid, ethyl ester [ACD/Index Name]
4,7,10,13,16,19-Docosahexaenoic acid, ethyl ester, (4E,7E,10E,13E,16E,19E)- [ACD/Index Name]
84494-72-4 [RN]
docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester
Ethyl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
Ethyl-(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
MFCD00056293
(4E,7E,10E,13E,16E,19E)-ethyl docosa-4,7,10,13,16,19-hexaenoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D2410_SIGMA [DBID]
D2661_SIGMA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 443.5±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 102.1±21.2 °C
    Index of Refraction: 1.504
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 7.77
    ACD/LogD (pH 5.5): 6.93
    ACD/BCF (pH 5.5): 109583.54
    ACD/KOC (pH 5.5): 140938.06
    ACD/LogD (pH 7.4): 6.93
    ACD/BCF (pH 7.4): 109583.54
    ACD/KOC (pH 7.4): 140938.06
    Polar Surface Area: 26 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 389.9±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) =  9.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  5.346e-005
       log Kow used: 9.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-002  atm-m3/mole
   Group Method:   5.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.40  (KowWin est)
  Log Kaw used:  0.106  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8604
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8498  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.2545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1173
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 9.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.000483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.0372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.3379 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 392.9379 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.172 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.599 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    78.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.157 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.333E+006
      Log Koc:  6.125 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.860E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.075  days   
  Kb Half-Life at pH 7:       4.520  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.67)
       log Kow used: 9.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.07  hours
    Half-Life from Model Lake :        410  hours   (17.08 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0092          0.239        1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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