ChemSpider 2D Image | 13-KODE | C18H30O3

13-KODE

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID4949634

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z,11E)-13-Oxo-9,11-octadecadienoic acid [ACD/IUPAC Name]
(9Z,11E)-13-Oxo-9,11-octadecadiensäure [German] [ACD/IUPAC Name]
13-KODE
13-Oxo-9Z,11E-octadecadienoic acid
13-oxo-9Z,11E-ODE
54739-30-9 [RN]
9,11-Octadecadienoic acid, 13-oxo-, (9Z,11E)- [ACD/Index Name]
Acide (9Z,11E)-13-oxo-9,11-octadécadiénoïque [French] [ACD/IUPAC Name]
(9Z,11E)-13-Oxooctadeca-9,11-dienoate
(9z,11e)-13-oxo-octadeca-9,11-dienoic acid
More...

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

C14765 [DBID]
  • Miscellaneous

    • Chemical Class:

      An oxooctadecadienoic acid that consists of 9<stereo>Z</stereo>,11<stereo>E</stereo>-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product f ound in <ital>Carthamus oxyacantha</ital>. ChEBI CHEBI:68947
      An oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product f; ound in Carthamus oxyacantha. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68947
      An oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. ChEBI CHEBI:68947

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±6.0 kJ/mol
Flash Point: 225.3±17.7 °C
Index of Refraction: 1.484
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1092.12
ACD/KOC (pH 5.5): 3085.65
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 17.51
ACD/KOC (pH 7.4): 49.47
Polar Surface Area: 54 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 304.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    Subcooled liquid VP: 4.27E-006 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):  0.401
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-009  atm-m3/mole
   Group Method:   2.18E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -6.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7953
   Biowin2 (Non-Linear Model)     :   0.7030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1890  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7038
   Biowin6 (MITI Non-Linear Model):   0.7009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2255
 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):  0.000569 Pa (4.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4668 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1069
      Log Koc:  3.029 

 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: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.608E+006  hours   (1.92E+005 days)
    Half-Life from Model Lake : 5.027E+007  hours   (2.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00294         1.32         1000       
   Water     7.61            360          1000       
   Soil      54.6            720          1000       
   Sediment  37.8            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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