ChemSpider 2D Image | Elaidic acid, butyl ester | C22H42O2

Elaidic acid, butyl ester

  • Molecular FormulaC22H42O2
  • Average mass338.568 Da
  • Monoisotopic mass338.318481 Da
  • ChemSpider ID4575598

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Octadécénoate de butyle [French] [ACD/IUPAC Name]
(E)-9-Octadecenoic acid butyl ester
9-Octadecenoic acid, butyl ester [ACD/Index Name]
9-Octadecenoic acid, butyl ester, (9E)- [ACD/Index Name]
Butyl (9E)-9-octadecenoate [ACD/IUPAC Name]
Butyl (9E)-octadec-9-enoate
Butyl-(9E)-9-octadecenoat [German] [ACD/IUPAC Name]
Elaidic acid, butyl ester
142-77-8 [RN]
22147-33-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 414.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 89.7±21.2 °C
Index of Refraction: 1.457
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 8.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1540077.00
ACD/LogD (pH 7.4): 8.84
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1540077.00
Polar Surface Area: 26 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 388.8±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) =  9.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    MP  (exp database):  -26.5 deg C
    BP  (exp database):  227-228 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.717e-005
       log Kow used: 9.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1376e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-002  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.49  (KowWin est)
  Log Kaw used:  0.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9774
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1878  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9019
   Biowin6 (MITI Non-Linear Model):   0.9305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5081
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 9.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.000552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.0423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0676 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.6676 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.918E+005
      Log Koc:  5.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.929  hours
    Half-Life from Model Lake :      175.3  hours   (7.306 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0488          1.28         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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