ChemSpider 2D Image | linoleate | C18H31O2

linoleate

  • Molecular FormulaC18H31O2
  • Average mass279.438 Da
  • Monoisotopic mass279.232941 Da
  • ChemSpider ID4573899
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-9,12-Octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadecadienoate [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate [French] [ACD/IUPAC Name]
(Z,Z)-9,12-Octadecadienoate
9,12-Octadecadienoic acid, ion(1-), (9Z,12Z)- [ACD/Index Name]
9Z,12Z-Linoleate
all-cis-9,12-Octadecadienoate
cis,cis-Linoleate
linoleate
linoleate anion
More...

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

CHEBI:30245 [DBID]

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

Density:
Boiling Point: 360.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.6±6.0 kJ/mol
Flash Point: 273.0±14.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 12410.54
ACD/KOC (pH 5.5): 17584.15
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 199.01
ACD/KOC (pH 7.4): 281.97
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.51
    Log Kow (Exper. database match) =  7.05
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-005  (Modified Grain method)
    MP  (exp database):  -8.5 deg C
    BP  (exp database):  365.2 deg C
    VP  (exp database):  8.68E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03771
       log Kow used: 7.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045077 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 :   3.94E-005  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.617E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (exp database)
  Log Kaw used:  -2.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.8195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2423  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6771
   Biowin6 (MITI Non-Linear Model):   0.7008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6433
 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):  0.000116 Pa (8.68E-007 mm Hg)
  Log Koa (Koawin est  ): 9.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6207 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.8207 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.998 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.579 (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: 7.05 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      193.6  hours   (8.066 days)
    Half-Life from Model Lake :       2252  hours   (93.84 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.0275          0.691        1000       
   Water     4.16            360          1000       
   Soil      28.9            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.2e+003 hr




                    

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