ChemSpider 2D Image | Octyl (9Z)-9-octadecenoate | C26H50O2

Octyl (9Z)-9-octadecenoate

  • Molecular FormulaC26H50O2
  • Average mass394.674 Da
  • Monoisotopic mass394.381073 Da
  • ChemSpider ID4941347

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-9-Octadécénoate d'octyle [French] [ACD/IUPAC Name]
251-304-7 [EINECS]
32953-65-4 [RN]
9-Octadecenoic acid, octyl ester, (9Z)- [ACD/Index Name]
Octyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
Octyl (9Z)-octadec-9-enoate
Octyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
9-Octadecenoic acid (9Z)-, octyl ester
octyl oleate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 469.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 82.2±21.2 °C
Index of Refraction: 1.459
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 11.88
ACD/LogD (pH 5.5): 10.95
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 454.8±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) =  11.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  5.467e-007
       log Kow used: 11.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9166e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-001  atm-m3/mole
   Group Method:   8.29E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.476E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.45  (KowWin est)
  Log Kaw used:  0.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9507
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0639  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0454  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9326
   Biowin6 (MITI Non-Linear Model):   0.9366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6121
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7198 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.3198 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.390 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): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.534E+006
      Log Koc:  6.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.077E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.040  years  
  Kb Half-Life at pH 7:      20.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.041  hours
    Half-Life from Model Lake :      188.9  hours   (7.869 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0461          1.25         1000       
   Water     3.73            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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