ChemSpider 2D Image | Vinyl behenate | C24H46O2

Vinyl behenate

  • Molecular FormulaC24H46O2
  • Average mass366.621 Da
  • Monoisotopic mass366.349792 Da
  • ChemSpider ID80185

More details:

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

21306-13-8 [RN]
244-328-4 [EINECS]
Docosanoate de vinyle [French] [ACD/IUPAC Name]
Docosanoic acid, ethenyl ester [ACD/Index Name]
ETHENYL DOCOSANOATE
Vinyl behenate
Vinyl docosanoate [ACD/IUPAC Name]
Vinyl-docosanoat [German] [ACD/IUPAC Name]
21825-03-6 [RN]
MFCD00080677

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 441.8±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 159.4±9.4 °C
    Index of Refraction: 1.455
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 22
    #Rule of 5 Violations: 1
    ACD/LogP: 11.36
    ACD/LogD (pH 5.5): 10.31
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 9686268.00
    ACD/LogD (pH 7.4): 10.31
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 9686268.00
    Polar Surface Area: 26 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 31.2±3.0 dyne/cm
    Molar Volume: 423.3±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) =  10.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-007  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  4.804e-006
       log Kow used: 10.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0483e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-001  atm-m3/mole
   Group Method:   3.01E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.55  (KowWin est)
  Log Kaw used:  1.139  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8556
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9724
   Biowin6 (MITI Non-Linear Model):   0.9562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9099
 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):  0.000785 Pa (5.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.000632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.0482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4071 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.403 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.333E+006
      Log Koc:  6.125 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.958  hours
    Half-Life from Model Lake :      181.9  hours   (7.58 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       0.164           4.66         1000       
   Water     3.72            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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