ChemSpider 2D Image | Elaidic Acid | C18H34O2

Elaidic Acid

  • Molecular FormulaC18H34O2
  • Average mass282.461 Da
  • Monoisotopic mass282.255890 Da
  • ChemSpider ID553123
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(9E)-9-Octadecenoic acid [ACD/IUPAC Name]
(9E)-9-Octadecensäure [German] [ACD/IUPAC Name]
(9E)-Octadec-9-enoic acid
(9E)-Octadecenoic acid
(E)-9-Octadecenoic acid
(E)-Oleic acid
112-79-8 [RN]
9-elaidic acid
9E-octadecenoic acid
9-Octadecenoic acid [ACD/IUPAC Name]

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

45089_FLUKA [DBID]
AI3-15840 [DBID]
AIDS162550 [DBID]
AIDS-162550 [DBID]
C01712 [DBID]
CHEBI:27997 [DBID]
CHEBI:36021 [DBID]
LMFA01030073 [DBID]
NCI60_042203 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 360.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.5±6.0 kJ/mol
Flash Point: 270.1±14.4 °C
Index of Refraction: 1.467
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 37320.30
ACD/KOC (pH 5.5): 38676.03
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 598.47
ACD/KOC (pH 7.4): 620.21
Polar Surface Area: 37 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 313.9±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) =  7.73
    Log Kow (Exper. database match) =  7.64
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-005  (Modified Grain method)
    MP  (exp database):  44 deg C
    BP  (exp database):  237.5 @ 18 mm Hg deg C
    VP  (exp database):  1.40E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 2.16E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01151
       log Kow used: 7.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020522 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-005  atm-m3/mole
   Group Method:   1.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (exp database)
  Log Kaw used:  -2.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.8152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2379  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7576
   Biowin6 (MITI Non-Linear Model):   0.8313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8424
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.00585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5258 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.1258 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.544 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.364 (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: 7.64 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      52.44  hours   (2.185 days)
    Half-Life from Model Lake :        713  hours   (29.71 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0501          1.3          1000       
   Water     3.86            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr


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