ChemSpider 2D Image | Vinyl (9E)-9-octadecenoate | C20H36O2

Vinyl (9E)-9-octadecenoate

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID4717418

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Octadécénoate de vinyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, ethenyl ester, (9E)- [ACD/Index Name]
Vinyl (9E)-9-octadecenoate [ACD/IUPAC Name]
Vinyl-(9E)-9-octadecenoat [German] [ACD/IUPAC Name]
3896-58-0 [RN]
ETHENYL OCTADEC-9-ENOATE|ETHENYL OCTADEC-9-ENOATE
oleic acid vinyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 393.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 141.5±11.3 °C
Index of Refraction: 1.461
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.71
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 810613.75
ACD/KOC (pH 5.5): 590335.13
ACD/LogD (pH 7.4): 8.08
ACD/BCF (pH 7.4): 810613.75
ACD/KOC (pH 7.4): 590335.13
Polar Surface Area: 26 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 350.9±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  0.000778
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-002  atm-m3/mole
   Group Method:   1.99E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.244E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  0.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.779
      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)    :   0.8612
   Biowin6 (MITI Non-Linear Model):   0.9038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6069
 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):  0.00849 Pa (6.37E-005 mm Hg)
  Log Koa (Koawin est  ): 7.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8004 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.4004 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.02 (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 :  1.336E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.060  days   
  Kb Half-Life at pH 7:       1.644  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.433 (BCF = 27.07)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.0199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.844  hours
    Half-Life from Model Lake :      167.4  hours   (6.975 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.044           1.15         1000       
   Water     3.76            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement