ChemSpider 2D Image | 11-Hydroxydocosahexaenoate | C22H31O3

11-Hydroxydocosahexaenoate

  • Molecular FormulaC22H31O3
  • Average mass343.480 Da
  • Monoisotopic mass343.227875 Da
  • ChemSpider ID20144170
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,6E,8E,10Z,12E)-11-Hydroxy-2,4,6,8,10,12-docosahexaenoat [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10Z,12E)-11-Hydroxy-2,4,6,8,10,12-docosahexaenoate [ACD/IUPAC Name]
(2E,4E,6E,8E,10Z,12E)-11-Hydroxy-2,4,6,8,10,12-docosahexaénoate [French] [ACD/IUPAC Name]
11-Hydroxydocosahexaenoate
2,4,6,8,10,12-Docosahexaenoic acid, 11-hydroxy-, ion(1-), (2E,4E,6E,8E,10Z,12E)- [ACD/Index Name]

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

Density:
Boiling Point: 549.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 300.1±21.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1451.69
ACD/KOC (pH 5.5): 2824.91
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 23.83
ACD/KOC (pH 7.4): 46.38
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 2.04E-010 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):  0.00413
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -6.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9234
   Biowin2 (Non-Linear Model)     :   0.8483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2608  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4934
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 14.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  79.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.9432 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.222 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6617
      Log Koc:  3.821 

 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: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+005  hours   (1.113E+004 days)
    Half-Life from Model Lake : 2.913E+006  hours   (1.214E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0464          0.672        1000       
   Water     5.79            208          1000       
   Soil      30.6            416          1000       
   Sediment  63.5            1.87e+003    0          
     Persistence Time: 670 hr




                    

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