ChemSpider 2D Image | vinyl propanoate | C5H8O2

vinyl propanoate

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID7464

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Featured data source



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

105-38-4 [RN]
ethenyl propanoate
Propanoic acid, ethenyl ester [ACD/Index Name]
Propionate de vinyle [French] [ACD/IUPAC Name]
propionic acid vinyl ester
vinyl propanoate
Vinyl propionate [ACD/IUPAC Name]
Vinylester kyseliny propionove [Czech]
Vinylpropionat [German] [ACD/IUPAC Name]
203-293-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

182788_ALDRICH [DBID]
401714_ALDRICH [DBID]
AI3-24889 [DBID]
BRN 1741731 [DBID]
NSC 5275 [DBID]
NSC5275 [DBID]
ZINC00391909 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      676 (estimated with error: 47) NIST Spectra mainlib_228070, replib_1112
      648 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 105384; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 105384; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      650 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105384; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 105384; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      669 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 105384; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 93.0±9.0 °C at 760 mmHg
Vapour Pressure: 50.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 13.1±8.0 °C
Index of Refraction: 1.402
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.94
ACD/KOC (pH 5.5): 109.26
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.94
ACD/KOC (pH 7.4): 109.26
Polar Surface Area: 26 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 109.6±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  54.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  91.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.063e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-003  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.754E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8264
   Biowin6 (MITI Non-Linear Model):   0.9319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7338
 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):  6.96E+003 Pa (52.2 mm Hg)
  Log Koa (Koawin est  ): 2.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-010 
       Octanol/air (Koa) model:  6.43E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-008 
       Mackay model           :  3.45E-008 
       Octanol/air (Koa) model:  5.14E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7568 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.797 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): 2.5E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.783E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.772  days   
  Kb Half-Life at pH 7:     167.719  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.239 (BCF = 1.732)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.399  hours
    Half-Life from Model Lake :      110.1  hours   (4.587 days)

 Removal In Wastewater Treatment:
    Total removal:              17.64  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               15.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.3             9.04         1000       
   Water     53.5            360          1000       
   Soil      41.1            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 153 hr




                    

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