ChemSpider 2D Image | 4-(Vinyloxy)butyl stearate | C24H46O3

4-(Vinyloxy)butyl stearate

  • Molecular FormulaC24H46O3
  • Average mass382.620 Da
  • Monoisotopic mass382.344696 Da
  • ChemSpider ID3870329

More details:

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

209072-71-9 [RN]
4-(Vinyloxy)butyl stearate [ACD/IUPAC Name]
4-(VINYLOXY)BUTYL STEARATE 98
4-(Vinyloxy)butylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, 4-(ethenyloxy)butyl ester [ACD/Index Name]
Stéarate de 4-(vinyloxy)butyle [French] [ACD/IUPAC Name]
4-(ETHENYLOXY)BUTYL OCTADECANOATE
4-vinyloxybutylstearate
OCTADECANOIC ACID,4-(ETHENYLOXY)BUTYL ESTER
VEctomer 3080

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

514845_ALDRICH [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: 466.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 200.3±18.6 °C
Index of Refraction: 1.455
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 9.74
ACD/LogD (pH 5.5): 9.37
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2993127.75
ACD/LogD (pH 7.4): 9.37
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2993127.75
Polar Surface Area: 36 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 429.6±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) =  9.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  4.538e-005
       log Kow used: 9.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.987e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-003  atm-m3/mole
   Group Method:   1.04E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (KowWin est)
  Log Kaw used:  -0.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5006
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9263
   Biowin6 (MITI Non-Linear Model):   0.9251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6526
 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):  0.000399 Pa (2.99E-006 mm Hg)
  Log Koa (Koawin est  ): 10.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00753 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9247 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.338E+005
      Log Koc:  5.126 

 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: 9.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.097  hours
    Half-Life from Model Lake :      197.8  hours   (8.242 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.117           3.29         1000       
   Water     3.72            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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