ChemSpider 2D Image | Beta-Eleostearic acid | C18H30O2

β-Eleostearic acid

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID4445947
  • Double-bond stereo - Double-bond stereo


More details:






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

(9E,11E,13E)-9,11,13-Octadecatrienoic acid [ACD/IUPAC Name]
(9E,11E,13E)-9,11,13-Octadecatriensäure [German] [ACD/IUPAC Name]
(9E,11E,13E)-Octadeca-9,11,13-trienoic acid
(E,E,E)-9,11,13-octadecatrienoic acid
(E,E,E)-octadeca-9,11,13-trienoic acid
9,11,13-Octadecatrienoic acid, (9E,11E,13E)- [ACD/Index Name]
9,11,13-Octadecatrienoic acid, (E,E,E)-
9E,11E,13E-octadecatrienoic acid
Acide (9E,11E,13E)-9,11,13-octadécatriénoïque [French] [ACD/IUPAC Name]
trans-9, trans-11, trans-13-octadecatrienoic acid
More...

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

AI3-22367 [DBID]
AI3-22368 [DBID]
LMFA01030148 [DBID]
NSC 407903 [DBID]
NSC281244 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 390.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.3±6.0 kJ/mol
Flash Point: 287.4±14.4 °C
Index of Refraction: 1.491
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 3945.08
ACD/KOC (pH 5.5): 7739.25
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 63.25
ACD/KOC (pH 7.4): 124.08
Polar Surface Area: 37 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 301.1±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-006  (Modified Grain method)
    MP  (exp database):  71.5 deg C
    Subcooled liquid VP: 1.25E-005 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):  0.02371
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.000E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7961
   Biowin2 (Non-Linear Model)     :   0.8237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2468  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5967
   Biowin6 (MITI Non-Linear Model):   0.5269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4443
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1137 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 188.5737 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+004
      Log Koc:  4.067 

 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: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1052  hours   (43.84 days)
    Half-Life from Model Lake : 1.162E+004  hours   (484.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.042           1.09         1000       
   Water     3.98            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr




                    

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