ChemSpider 2D Image | MFCD00069999 | C20H36O2

MFCD00069999

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID4517632
  • Double-bond stereo - Double-bond stereo


More details:






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

(9E,12E)-9,12-Octadécadiénoate d'éthyle [French] [ACD/IUPAC Name]
6114-21-2 [RN]
9,12-Octadecadienoic acid ethyl ester
9,12-Octadecadienoic acid, ethyl ester [ACD/Index Name]
9,12-Octadecadienoic acid, ethyl ester, (9E,12E)- [ACD/Index Name]
Ethyl (9E,12E)-9,12-octadecadienoate [ACD/IUPAC Name]
Ethyl linolelaidate
Ethyl-(9E,12E)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
Linolelaidic acid ethyl ester
MFCD00069999
More...

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

L6253_SIGMA [DBID]
NSC 50447 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 388.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 96.3±20.4 °C
Index of Refraction: 1.465
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.17
ACD/LogD (pH 5.5): 7.46
ACD/BCF (pH 5.5): 274087.41
ACD/KOC (pH 5.5): 271653.47
ACD/LogD (pH 7.4): 7.46
ACD/BCF (pH 7.4): 274087.41
ACD/KOC (pH 7.4): 271653.47
Polar Surface Area: 26 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 349.4±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  193 @ 6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0009081
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-002  atm-m3/mole
   Group Method:   2.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -0.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8060
   Biowin6 (MITI Non-Linear Model):   0.8584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5748
 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):  0.00665 Pa (4.99E-005 mm Hg)
  Log Koa (Koawin est  ): 8.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  6.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.00554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2569 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 144.4569 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.889 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): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+005
      Log Koc:  5.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.540 (BCF = 34.69)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.168  hours
    Half-Life from Model Lake :      170.9  hours   (7.122 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0267          0.69         1000       
   Water     3.77            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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