ChemSpider 2D Image | Docosahexaenoicacid(DHA) | C22H32O2

Docosahexaenoicacid(DHA)

  • Molecular FormulaC22H32O2
  • Average mass328.488 Da
  • Monoisotopic mass328.240234 Da
  • ChemSpider ID4946166

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E,8E,10E,12E)-2,4,6,8,10,12-Docosahexaenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E)-2,4,6,8,10,12-Docosahexaensäure [German] [ACD/IUPAC Name]
2,4,6,8,10,12-Docosahexaenoic acid, (2E,4E,6E,8E,10E,12E)- [ACD/Index Name]
25167-62-8 [RN]
Acide (2E,4E,6E,8E,10E,12E)-2,4,6,8,10,12-docosahexaénoïque [French] [ACD/IUPAC Name]
Docosa-2,4,6,8,10,12-hexaenoic acid
Docosahexaenoicacid(DHA)
(14C)Docosahexaenoic acid
(2E,4E,6E,8E,10E,12E)-DOCOSA-2,4,6,8,10,12-HEXAENOIC ACID
148256-63-7 [RN]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 503.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±6.0 kJ/mol
    Flash Point: 383.9±12.4 °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: 7.78
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 10820.61
    ACD/KOC (pH 5.5): 12066.95
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 176.50
    ACD/KOC (pH 7.4): 196.83
    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) =  0.0017288 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 :   1.40E-005  atm-m3/mole
   Group Method:   3.46E-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:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.862
      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  ): 11.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.0032 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.802 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.885000 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.995 Hrs
   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:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.067E+004  hours   (1278 days)
    Half-Life from Model Lake : 3.347E+005  hours   (1.395E+004 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       0.0272          0.752        1000       
   Water     3.72            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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