ChemSpider 2D Image | Methyl (9E,11E,13E,15E)-9,11,13,15-octadecatetraenoate | C19H30O2

Methyl (9E,11E,13E,15E)-9,11,13,15-octadecatetraenoate

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID5005895
  • Double-bond stereo - Double-bond stereo


More details:






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

(9E,11E,13E,15E)-9,11,13,15-Octadécatétraénoate de méthyle [French] [ACD/IUPAC Name]
9,11,13,15-Octadecatetraenoic acid, methyl ester, (9E,11E,13E,15E)- [ACD/Index Name]
9,11,13,15-Octadecatetraenoic acid, methyl ester, (Z,Z,E,E)-
Methyl (9E,11E,13E,15E)-9,11,13,15-octadecatetraenoate [ACD/IUPAC Name]
Methyl-(9E,11E,13E,15E)-9,11,13,15-octadecatetraenoat [German] [ACD/IUPAC Name]
(9E,11E,13E,15E)-9,11,13,15-Octadecatetraenoic Acid Methyl Ester
2348-97-2 [RN]
26474-40-8 [RN]
cis-Parinaric Acid methyl ester
methyl (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 395.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 116.5±20.4 °C
Index of Refraction: 1.487
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28906.22
ACD/KOC (pH 5.5): 54295.29
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28906.22
ACD/KOC (pH 7.4): 54295.29
Polar Surface Area: 26 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 320.1±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-005  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  0.00708
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-003  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -0.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8919
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9959  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6375
   Biowin6 (MITI Non-Linear Model):   0.5720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1508
 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):  0.00849 Pa (6.37E-005 mm Hg)
  Log Koa (Koawin est  ): 8.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.2891 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.02 (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 = 2.802 (BCF = 634.1)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.06  hours
    Half-Life from Model Lake :      296.3  hours   (12.34 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0289          0.734        1000       
   Water     3.94            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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