ChemSpider 2D Image | 13-HDoHE | C22H32O3

13-HDoHE

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID9734033
  • Double-bond stereo - Double-bond stereo


More details:






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

(±)13-HDoHE
(4Z,7Z,10Z,14E,16Z,19Z)-13-Hydroxy-4,7,10,14,16,19-docosahexaenoic acid [ACD/IUPAC Name]
(4Z,7Z,10Z,14E,16Z,19Z)-13-Hydroxy-4,7,10,14,16,19-docosahexaensäure [German] [ACD/IUPAC Name]
13-HDoHE
13-hydroxy-4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoic acid
4,7,10,14,16,19-Docosahexaenoic acid, 13-hydroxy-, (4Z,7Z,10Z,14E,16Z,19Z)- [ACD/Index Name]
90780-53-3 [RN]
Acide (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxy-4,7,10,14,16,19-docosahexaénoïque [French] [ACD/IUPAC Name]
(±)-13-HDoHE
(±)-13-hydroxy-4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoic acid
More...
  • Miscellaneous
    • Chemical Class:

      A hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearin; g an additional 13-hydroxy substituent. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72608
      A hydroxydocosahexaenoic acid that consists of 4<stereo>Z</stereo>,7<stereo>Z</stereo>,10<stereo>Z</stereo>,14<stereo>E</stereo>,16<stereo>Z</stereo>,19<stereo>Z</stereo>-docosahexaenoic acid bearing an additional 13-hydroxy substituent. ChEBI CHEBI:72608

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

Density: 1.0±0.1 g/cm3
Boiling Point: 511.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 277.1±26.6 °C
Index of Refraction: 1.533
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 529.10
ACD/KOC (pH 5.5): 1644.39
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 25.84
Polar Surface Area: 58 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 345.9±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.04825
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38395 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 :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.130
      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)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1079
 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):  8.43E-008 Pa (6.32E-010 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.6 
       Octanol/air (Koa) model:  33.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.6742 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 414.0742 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.072 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.598 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    84.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   112.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    19.646 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    14.734 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (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: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.985E+005  hours   (2.077E+004 days)
    Half-Life from Model Lake : 5.438E+006  hours   (2.266E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0161          0.22         1000       
   Water     6.25            208          1000       
   Soil      31.1            416          1000       
   Sediment  62.6            1.87e+003    0          
     Persistence Time: 648 hr




                    

Click to predict properties on the Chemicalize site






Advertisement