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ChemSpider 2D Image | Methyl (11E,14E)-11,14-octadecadienoate | C19H34O2

Methyl (11E,14E)-11,14-octadecadienoate

  • Molecular FormulaC19H34O2
  • Average mass294.472 Da
  • Monoisotopic mass294.255890 Da
  • ChemSpider ID4517637
  • Double-bond stereo - Double-bond stereo


More details:






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

(11E,14E)-11,14-Octadécadiénoate de méthyle [French] [ACD/IUPAC Name]
11,14-Octadecadienoic acid, methyl ester
11,14-Octadecadienoic acid, methyl ester, (11E,14E)- [ACD/Index Name]
Methyl (11E,14E)-11,14-octadecadienoate [ACD/IUPAC Name]
Methyl-(11E,14E)-11,14-octadecadienoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 366.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 92.8±17.6 °C
Index of Refraction: 1.465
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 77563.01
ACD/KOC (pH 5.5): 110051.25
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 77563.01
ACD/KOC (pH 7.4): 110051.25
Polar Surface Area: 26 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 332.9±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) =  7.80
    Log Kow (Exper. database match) =  6.82
       Exper. Ref:  Krop,HB et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-005  (Modified Grain method)
    MP  (exp database):  -35 deg C
    BP  (exp database):  215 @ 20 mm Hg deg C
    VP  (exp database):  3.67E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01981
       log Kow used: 6.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-002  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (exp database)
  Log Kaw used:  -0.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8900
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7984
   Biowin6 (MITI Non-Linear Model):   0.8554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5488
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 7.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  3.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.000252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8128 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.0128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.897 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): 0.255 (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 = 3.051 (BCF = 1126)
       log Kow used: 6.82 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.246  hours
    Half-Life from Model Lake :      168.4  hours   (7.016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.77  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       0.0312          0.693        1000       
   Water     4.36            360          1000       
   Soil      30.9            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.12e+003 hr




                    

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