Isopropenyl acetate C5H8O2 structure

C5H8O2 structure
Molecular Formula C5H8O2
Average mass 100.116 Da
Density 0.9±0.1 g/cm3
Boiling Point 97.0±0.0 °C at 760 mmHg
Flash Point 18.9±0.0 °C
Molar Refractivity 26.6±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 23.5±3.0 dyne/cm
Molar Volume 109.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar A15618
      3 Alfa Aesar A15618
      9/16/1933 Alfa Aesar A15618
      9/16/1933 12:00:00 AM Alfa Aesar A15618
      9-16-33 Alfa Aesar A15618
      Danger Alfa Aesar A15618
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15618
      H225 Alfa Aesar A15618
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A15618
  • Gas Chromatography
    • Retention Index (Kovats):

      653 (estimated with error: 47) NIST Spectra mainlib_118799, replib_228411, replib_107470
      641 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108225; 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.) NIST Spectra nist ri
      644 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108225; 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
      608 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108225; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      609 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 108225; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      673 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 108225; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) 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: 97.0±0.0 °C at 760 mmHg
Vapour Pressure: 42.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 18.9±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 120.79
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 120.79
Polar Surface Area: 26 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 109.4±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) = 1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 93.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 42.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -92.9 deg C
 BP (exp database): 97 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9522
 log Kow used: 1.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21850 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.83E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (KowWin est)
 Log Kaw used: -1.126 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.406
 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) : 0.7712
 Biowin6 (MITI Non-Linear Model): 0.8982
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7017
 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): 5.41E+003 Pa (40.6 mm Hg)
 Log Koa (Koawin est ): 2.406
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.54E-010 
 Octanol/air (Koa) model: 6.25E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2E-008 
 Mackay model : 4.43E-008 
 Octanol/air (Koa) model: 5E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.5782 E-12 cm3/molecule-sec
 Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.488 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 3.22E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.479
 Log Koc: 0.977 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.662E-001 L/mol-sec
 Kb Half-Life at pH 8: 30.136 days 
 Kb Half-Life at pH 7: 301.358 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.282 (BCF = 1.913)
 log Kow used: 1.28 (estimated)

 Volatilization from Water:
 Henry LC: 0.00183 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.341 hours
 Half-Life from Model Lake : 98.53 hours (4.105 days)

 Removal In Wastewater Treatment:
 Total removal: 43.49 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.18 percent
 Total to Air: 42.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.3 3.65 1000 
 Water 73.3 360 1000 
 Soil 22.2 720 1000 
 Sediment 0.158 3.24e+003 0 
 Persistence Time: 91.4 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out