3-Butenyl Acetate C6H10O2 structure – Flashcards

Flashcard maker : Ruth Jones

Molecular Formula C6H10O2
Average mass 114.142 Da
Density 0.9±0.1 g/cm3
Boiling Point 124.7±19.0 °C at 760 mmHg
Flash Point 34.6±17.2 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 25.9±3.0 dyne/cm
Molar Volume 126.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      775 (estimated with error: 47) NIST Spectra mainlib_352270, replib_159214
    • Retention Index (Linear):

      751 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 1576847; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351, J. Chromatogr., 288, 1984, 329-346.) NIST Spectra nist ri
      796.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1576847; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 1576847; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351, J. Chromatogr., 288, 1984, 329-346.) 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: 124.7±19.0 °C at 760 mmHg
Vapour Pressure: 12.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 34.6±17.2 °C
Index of Refraction: 1.411
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.11
ACD/KOC (pH 5.5): 169.29
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.11
ACD/KOC (pH 7.4): 169.29
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 126.2±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) = 1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 124.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -58.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13.1 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3649
 log Kow used: 1.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4401.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.06E-004 atm-m3/mole
 Group Method: 9.96E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.392E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.71 (KowWin est)
 Log Kaw used: -1.903 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.613
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8674
 Biowin2 (Non-Linear Model) : 0.9958
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
 Biowin4 (Primary Survey Model) : 3.9120 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8341
 Biowin6 (MITI Non-Linear Model): 0.9334
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7598
 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): 1.61E+003 Pa (12.1 mm Hg)
 Log Koa (Koawin est ): 3.613
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.86E-009 
 Octanol/air (Koa) model: 1.01E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.72E-008 
 Mackay model : 1.49E-007 
 Octanol/air (Koa) model: 8.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.3291 E-12 cm3/molecule-sec
 Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.376 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 20.86
 Log Koc: 1.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.412E-002 L/mol-sec
 Kb Half-Life at pH 8: 85.228 days 
 Kb Half-Life at pH 7: 2.333 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.617 (BCF = 4.137)
 log Kow used: 1.71 (estimated)

 Volatilization from Water:
 Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.371 hours
 Half-Life from Model Lake : 170 hours (7.083 days)

 Removal In Wastewater Treatment:
 Total removal: 6.83 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 percent
 Total to Air: 4.86 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.46 6.33 1000 
 Water 36.6 360 1000 
 Soil 61.9 720 1000 
 Sediment 0.0991 3.24e+003 0 
 Persistence Time: 293 hr




 

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