ChemSpider 2D Image | (9Z,13Z,15E)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid | C18H28O5

(9Z,13Z,15E)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid

  • Molecular FormulaC18H28O5
  • Average mass324.412 Da
  • Monoisotopic mass324.193665 Da
  • ChemSpider ID4943077
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,13Z,15E)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid [ACD/IUPAC Name]
(9Z,13Z,15E)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatriensäure [German] [ACD/IUPAC Name]
(9Z,13Z,15E)-14,18-Dihydroxy-12-oxooctadeca-9,13,15-trienoic acid
130523-93-2 [RN]
9,13,15-Octadecatrienoic acid, 14,18-dihydroxy-12-oxo-, (9Z,13Z,15E)- [ACD/Index Name]
Acide (9Z,13Z,15E)-14,18-dihydroxy-12-oxo-9,13,15-octadécatriénoïque [French] [ACD/IUPAC Name]
(Z,E,Z)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid
14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid [ACD/IUPAC Name]
9,13,15-Octadecatrienoic acid, 14,18-dihydroxy-12-oxo-, (Z,E,Z)-
cibaric acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 277.7±26.6 °C
Index of Refraction: 1.527
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 4.94
ACD/KOC (pH 5.5): 64.76
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 293.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 3.42E-011 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):  60.35
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9901
   Biowin2 (Non-Linear Model)     :   0.6959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1443  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0019  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8933
   Biowin6 (MITI Non-Linear Model):   0.8283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7888
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  383 
   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 = 243.1459 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 250.7459 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.512 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.264999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.264999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+010  hours   (7.203E+008 days)
    Half-Life from Model Lake : 1.886E+011  hours   (7.858E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0234          0.621        1000       
   Water     19.2            360          1000       
   Soil      79.8            720          1000       
   Sediment  1.02            3.24e+003    0          
     Persistence Time: 627 hr




                    

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