vinyl propanoate C5H8O2 structure

C5H8O2 structure
Molecular Formula C5H8O2
Average mass 100.116 Da
Density 0.9±0.1 g/cm3
Boiling Point 93.0±9.0 °C at 760 mmHg
Flash Point 13.1±8.0 °C
Molar Refractivity 26.7±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 24.9±3.0 dyne/cm
Molar Volume 109.6±3.0 cm3
  • 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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