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ChemSpider 2D Image | 13S-hydroxyoctadecadienoic acid | C18H32O3

13S-hydroxyoctadecadienoic acid

  • Molecular FormulaC18H32O3
  • Average mass296.445 Da
  • Monoisotopic mass296.235138 Da
  • ChemSpider ID4947055
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

13S-hydroxyoctadecadienoic acid
(13S,9Z,11E)-13-Hydroxy-9,11-octadecadienoic acid
(9Z,11E,13S)-13-Hydroxy-9,11-octadecadienoic acid [ACD/IUPAC Name]
(9Z,11E,13S)-13-Hydroxy-9,11-octadecadiensäure [German] [ACD/IUPAC Name]
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
13(S)-HODE
200-578-6 [EINECS]
29623-28-7 [RN]
9,11-Octadecadienoic acid, 13-hydroxy-, (9Z,11E,13S)- [ACD/Index Name]
Acide (9Z,11E,13S)-13-hydroxy-9,11-octadécadiénoïque [French] [ACD/IUPAC Name]
More...

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

AIDS009325 [DBID]
AIDS-009325 [DBID]
C05796 [DBID]
C14762 [DBID]
CHEBI:34154 [DBID]
H9146_SIGMA [DBID]
  • Miscellaneous
    • Chemical Class:

      An HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (<stereo>E</stereo> and <stereo>Z</stereo> geometry, respectively) and the hydroxy group is at position 13 (wi th <stereo>S</stereo>-configuration). ChEBI CHEBI:34154
      An HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (wi; th S-configuration). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34154

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

Density: 1.0±0.1 g/cm3
Boiling Point: 422.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±6.0 kJ/mol
Flash Point: 223.6±18.3 °C
Index of Refraction: 1.492
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 923.84
ACD/KOC (pH 5.5): 2737.92
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 14.81
ACD/KOC (pH 7.4): 43.90
Polar Surface Area: 58 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 305.4±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-008 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):  0.815
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.811E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3670  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6906
   Biowin6 (MITI Non-Linear Model):   0.7036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5843
 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):  5.57E-006 Pa (4.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.538 
       Octanol/air (Koa) model:  4.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.6426 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.8
      Log Koc:  2.757 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.616E+005  hours   (3.59E+004 days)
    Half-Life from Model Lake : 9.399E+006  hours   (3.916E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.047           0.553        1000       
   Water     10.8            208          1000       
   Soil      41.8            416          1000       
   Sediment  47.4            1.87e+003    0          
     Persistence Time: 515 hr




                    

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