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ChemSpider 2D Image | Methyl 11,14-icosadienoate | C21H38O2

Methyl 11,14-icosadienoate

  • Molecular FormulaC21H38O2
  • Average mass322.525 Da
  • Monoisotopic mass322.287170 Da
  • ChemSpider ID16248

More details:






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

11,14-Eicosadienoic acid, methyl ester [ACD/Index Name]
11,14-Icosadiénoate de méthyle [French] [ACD/IUPAC Name]
Methyl 11,14-icosadienoate [ACD/IUPAC Name]
Methyl icosa-11,14-dienoate
Methyl-11,14-icosadienoat [German] [ACD/IUPAC Name]
11,14-EICOSADIENOIC ACID METHYL ESTER
2463-02-7 [RN]
cis-11,14-Eicosadienoic acid methyl ester
Methyl 11,14-Eicosadienoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 396.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 91.5±17.6 °C
Index of Refraction: 1.465
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.70
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 413704.41
ACD/KOC (pH 5.5): 364753.38
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 413704.41
ACD/KOC (pH 7.4): 364753.38
Polar Surface Area: 26 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 365.9±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) =  8.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.0002857
       log Kow used: 8.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-002  atm-m3/mole
   Group Method:   4.06E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.873E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -0.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8766
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8137
   Biowin6 (MITI Non-Linear Model):   0.8613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6008
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 145.8389 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.880 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): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+005
      Log Koc:  5.327 

 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 = 0.867 (BCF = 7.369)
       log Kow used: 8.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.092  hours
    Half-Life from Model Lake :      173.4  hours   (7.225 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0265          0.688        1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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