ChemSpider 2D Image | Docosahexaenoic acid | C22H32O2

Docosahexaenoic acid

  • Molecular FormulaC22H32O2
  • Average mass328.488 Da
  • Monoisotopic mass328.240234 Da
  • ChemSpider ID4510145

  • 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-Docosahexaenoic acid [ACD/IUPAC Name]
(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaensäure [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (4E,7E,10E,13E,16E,19E)- [ACD/Index Name]
Acide (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaénoïque [French] [ACD/IUPAC Name]
docosa-4,7,10,13,16,19-hexaenoic acid
Docosahexaenoic acid [Wiki]
(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
(4Z,7Z,10Z,13Z,16Z,19E)-4,7,10,13,16,19-Docosahexaenoic acid [ACD/IUPAC Name]
1197205-71-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 446.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±6.0 kJ/mol
    Flash Point: 343.4±18.0 °C
    Index of Refraction: 1.521
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.78
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 3070.59
    ACD/KOC (pH 5.5): 5789.98
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 48.25
    ACD/KOC (pH 7.4): 90.98
    Polar Surface Area: 37 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 348.0±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) =  8.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 4.94E-007 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):  0.0009028
       log Kow used: 8.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0089926 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 :   7.33E-005  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.762E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.62  (KowWin est)
  Log Kaw used:  -2.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7723
   Biowin2 (Non-Linear Model)     :   0.6965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1362  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0284  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3860
   Biowin6 (MITI Non-Linear Model):   0.1165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0488
 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):  6.59E-005 Pa (4.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.7017 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 392.3017 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.212 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.631 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): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+005
      Log Koc:  5.131 

 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: 8.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.09E+004  hours   (454 days)
    Half-Life from Model Lake :  1.19E+005  hours   (4959 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       0.00914         0.239        1000       
   Water     3.75            360          1000       
   Soil      28.2            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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