ChemSpider 2D Image | Allyl acetate | C5H8O2

Allyl acetate

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID13862665

More details:






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

209-734-8 [EINECS]
591-87-7 [RN]
Acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-propen-1-yl ester [ACD/Index Name]
Allyl acetate [ACD/IUPAC Name]
Allyl-acetat [German] [ACD/IUPAC Name]
prop-2-en-1-yl acetate
1-PROPEN-2-OL ACETATE
1VO2U1 [WLN]
2-Propenyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4U5E5990I [DBID]
185248_ALDRICH [DBID]
45800_FLUKA [DBID]
AF1750000 [DBID]
AI3-22625 [DBID]
AIDS005094 [DBID]
AIDS-005094 [DBID]
BRN 1742050 [DBID]
ghl.PDMitscherleg0.414 [DBID]
HSDB 2697 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/25/2013 12:00:00 AM Alfa Aesar 41353
      11-25 Alfa Aesar 41353
      20-28-36/37/39-45 Alfa Aesar 41353
      25-Nov Alfa Aesar 41353
      3 Alfa Aesar 41353
      Danger Alfa Aesar 41353
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar 41353
      H225-H301-H312 Alfa Aesar 41353
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar 41353
      R11,R21,R23/25,R36/37/38 SynQuest 2324-1-08, 61046
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 2324-1-08, 61046
  • Gas Chromatography
    • Retention Index (Kovats):

      676 (estimated with error: 47) NIST Spectra mainlib_125393, replib_1108, replib_228599
      670 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 591877; 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
    • Retention Index (Normal Alkane):

      681 (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: 591877; 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
      675 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 591877; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 591877; 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
      672 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 591877; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1010 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 591877; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 591877; 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):

      680 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 591877; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      658 (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: 591877; 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
      1023 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 591877; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1014 (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: 591877; 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: 104.0±0.0 °C at 760 mmHg
Vapour Pressure: 31.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 6.7±0.0 °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: 0.99
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.22
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 100.22
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
    Log Kow (Exper. database match) =  0.97
       Exper. Ref:  Hansch,C et al. (1995)

 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):  32.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  103.5 deg C
    VP  (exp database):  2.72E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.735e+004
       log Kow used: 0.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.8e+004 mg/L (20 deg C)
        Exper. Ref:  NAGATO,N (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13296 mg/L
    Wat Sol (Exper. database match) =  28000.00
       Exper. Ref:  NAGATO,N (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-004  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
   Exper Database: 1.28E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (exp database)
  Log Kaw used:  -2.281  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.251
      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):  3.63E+003 Pa (27.2 mm Hg)
  Log Koa (Koawin est  ): 3.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-010 
       Octanol/air (Koa) model:  4.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-008 
       Mackay model           :  6.62E-008 
       Octanol/air (Koa) model:  3.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8366 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.611 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): 4.8E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.31
      Log Koc:  1.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.598  hours
    Half-Life from Model Lake :        145  hours   (6.04 days)

 Removal In Wastewater Treatment:
    Total removal:               7.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                6.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92            8.75         1000       
   Water     48              360          1000       
   Soil      49              720          1000       
   Sediment  0.0956          3.24e+003    0          
     Persistence Time: 223 hr




                    

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