ChemSpider 2D Image | Vinyl decanoate | C12H22O2

Vinyl decanoate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID55971

More details:






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

225-185-7 [EINECS]
4704-31-8 [RN]
Décanoate de vinyle [French] [ACD/IUPAC Name]
Decanoic acid, ethenyl ester [ACD/Index Name]
Decanoic acid, vinyl ester
MFCD00027349 [MDL number]
Vinyl decanoate [ACD/IUPAC Name]
Vinyl-decanoat [German] [ACD/IUPAC Name]
[4704-31-8]
95%, stab.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FF00I399LI [DBID]
411795_ALDRICH [DBID]
NSC32648 [DBID]
UNII:FF00I399LI [DBID]
UNII-FF00I399LI [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 251.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 85.7±8.0 °C
Index of Refraction: 1.438
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3805.49
ACD/KOC (pH 5.5): 12718.98
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3805.49
ACD/KOC (pH 7.4): 12718.98
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.033  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.709
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-002  atm-m3/mole
   Group Method:   4.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -0.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8802
   Biowin6 (MITI Non-Linear Model):   0.9420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5980
 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):  4.27 Pa (0.032 mm Hg)
  Log Koa (Koawin est  ): 4.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  2.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-005 
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4505 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 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): 4.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 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 = 1.886 (BCF = 76.84)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.61  hours
    Half-Life from Model Lake :      135.6  hours   (5.652 days)

 Removal In Wastewater Treatment:
    Total removal:              81.57  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    51.33  percent
    Total to Air:               29.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            6.74         1000       
   Water     14.4            360          1000       
   Soil      76.7            720          1000       
   Sediment  7.85            3.24e+003    0          
     Persistence Time: 432 hr




                    

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