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

Vinyl (9Z)-9-octadecenoate

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID4510647
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Octadécénoate de vinyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, ethenyl ester, (9Z)- [ACD/Index Name]
Vinyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
Vinyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
3896-58-0 [RN]
9-Octadecenoic acid(9Z)-, ethenyl ester
9-Octadecenoic acid(9Z)-,ethenyl ester
ETHENYL (9Z)-OCTADEC-9-ENOATE
ETHENYL (9Z)-OCTADEC-9-ENOATE|ETHENYL (9Z)-OCTADEC-9-ENOATE
MFCD00080705
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC11040 [DBID]

    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
    
    
    
    
                        

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