ChemSpider 2D Image | 2-Methoxyethyl (9Z,12Z)-9,12-octadecadienoate | C21H38O3

2-Methoxyethyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC21H38O3
  • Average mass338.525 Da
  • Monoisotopic mass338.282104 Da
  • ChemSpider ID4942546
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-9,12-Octadécadiénoate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
247-076-3 [EINECS]
25525-75-1 [RN]
2-Methoxyethyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
2-Methoxyethyl (9Z,12Z)-octadeca-9,12-dienoate
2-Methoxyethyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
9,12-Octadecadienoic acid (9Z,12Z)-, 2-methoxyethyl ester
9,12-Octadecadienoic acid, 2-methoxyethyl ester, (9Z,12Z)- [ACD/Index Name]
2-methoxy-ethyl linoleate
2-Methoxyethyl(9Z,12Z)-octadeca-9,12-dienoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 420.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 152.1±16.9 °C
Index of Refraction: 1.465
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 157729.06
ACD/KOC (pH 5.5): 182912.05
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 157729.06
ACD/KOC (pH 7.4): 182912.05
Polar Surface Area: 36 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 372.3±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.002714
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-004  atm-m3/mole
   Group Method:   4.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -2.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5216
   Biowin2 (Non-Linear Model)     :   0.6671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7676
   Biowin6 (MITI Non-Linear Model):   0.7786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3436
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.0766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2707 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 152.4707 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.842 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): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.132E+004
      Log Koc:  4.329 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.589 (BCF = 388.1)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      249.5  hours   (10.4 days)
    Half-Life from Model Lake :       2876  hours   (119.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0262          0.676        1000       
   Water     3.89            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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