ChemSpider 2D Image | Methyl 9,12,15-octadecatrienoate | C19H32O2

Methyl 9,12,15-octadecatrienoate

  • Molecular FormulaC19H32O2
  • Average mass292.456 Da
  • Monoisotopic mass292.240234 Da
  • ChemSpider ID8955

More details:






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

9,12,15-Octadécatriénoate de méthyle [French] [ACD/IUPAC Name]
9,12,15-Octadecatrienoic acid, methyl ester [ACD/Index Name]
Methyl 9,12,15-octadecatrienoate [ACD/IUPAC Name]
methyl octadeca-9,12,15-trienoate
Methyl-9,12,15-octadecatrienoat [German] [ACD/IUPAC Name]
301-00-8 [RN]
7361-80-0 [RN]
linolenic acid methyl ester
Methyl Linolenate
octadeca-9,12,15-trienoic acid methyl ester

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

NCI60_004707 [DBID]
NSC607759 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 364.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 101.4±20.4 °C
Index of Refraction: 1.476
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 53996.74
ACD/KOC (pH 5.5): 84920.08
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53996.74
ACD/KOC (pH 7.4): 84920.08
Polar Surface Area: 26 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 326.5±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) =  7.59
    Log Kow (Exper. database match) =  6.29
       Exper. Ref:  Krop,HB et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    BP  (exp database):  182 @ 3 mm Hg deg C
    VP  (exp database):  5.07E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.33E-005 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):  0.05771
       log Kow used: 6.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-002  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (exp database)
  Log Kaw used:  -0.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9238  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7179
   Biowin6 (MITI Non-Linear Model):   0.7376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3498
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 6.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  8.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9571 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 203.7571 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.244E+004
      Log Koc:  4.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.643 (BCF = 439.8)
       log Kow used: 6.29 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.617  hours
    Half-Life from Model Lake :      182.9  hours   (7.619 days)

 Removal In Wastewater Treatment:
    Total removal:              93.10  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.09  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0262          0.471        1000       
   Water     5.68            360          1000       
   Soil      35.9            720          1000       
   Sediment  58.4            3.24e+003    0          
     Persistence Time: 966 hr




                    

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