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Acetyleugenol C12H14O3 structure – Flashcards

Flashcard maker : Brad Bledsoe

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Refraction Index:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₁₄O₃
Average mass	206.238 Da
Density	1.1±0.1 g/cm³
Boiling Point	268.0±28.0 °C at 760 mmHg
Flash Point	106.8±18.6 °C
Molar Refractivity	58.2±0.3 cm³
Polarizability	23.1±0.5 10^-24cm³
Surface Tension	33.7±3.0 dyne/cm
Molar Volume	195.5±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties

Experimental Melting Point:

30.5 °C Jean-Claude Bradley Open Melting Point Dataset 20887

30-31 °C FooDB FDB012393

Experimental Boiling Point:

282 °C Food and Agriculture Organization of the United Nations 4-Allyl-2-methoxyphenyl acetate

281 °C Oxford University Chemical Safety Data (No longer updated) More details

13 °C / 163 mmHg (56.1959 °C / 760 mmHg)
FooDB FDB012393

Experimental Flash Point:

26 °C TCI E0210

110 °C Oxford University Chemical Safety Data (No longer updated) More details
Experimental Refraction Index:

1.514-1.522 (Liquid) Food and Agriculture Organization of the United Nations 4-Allyl-2-methoxyphenyl acetate

Miscellaneous

Appearance:

Fused solid, melts at warm room temperature to a pale yellow liquid; Mild clove aroma Food and Agriculture Organization of the United Nations 4-Allyl-2-methoxyphenyl acetate

liquid Oxford University Chemical Safety Data (No longer updated) More details

Stability:

Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 1670 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
Safety:

Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details

Gas Chromatography

Retention Index (Kovats):

1552 (estimated with error: 89) NIST Spectra mainlib_227549, replib_69954, replib_75221

1485 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 93287; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S., Essential oil composition of Cinnamomum zeylanicum Blume leaves from Little Andaman, India, Flavour Fragr. J., 16, 2001, 374-376.) NIST Spectra nist ri

1525 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 93287; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tellez, M.R.; Estell, R.E.; Fredrickson, E.L.; Havstad, K.M., Essential oil of Dyssodia acerosa DC., J. Agric. Food Chem., 45, 1997, 3276-3278.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1485 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 93287; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Bud and leaf essential oil composition of Syzygium aromaticum from India and Madagascar, Flavour Fragr. J., 20, 2005, 51-53., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 93287; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri

1541 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 93287; 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

1474 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 93287; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fekam Boyom, F.; Ngouana, V.; Amvam Zollo, P.H.; Menut, C.; Bessiere, J.M.; Gut, J.; Rosenthal, P.J., Composition and anti-plasmodial activities of essential oils from some Cameroonian medicinal plants, Phytochemistry, 64, 2003, 1269-1275.) NIST Spectra nist ri

1483 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 93287; Active phase: CBP-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ly, T.N.; Yamauchi, R.; KAto, K., Volatile components of the essential oils in Galanga (Alpina officinarum Hance) from Vietnam, Food Sci. Technol. Res., 7(4), 2001, 303-306.) NIST Spectra nist ri

1484 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 210 C; Start time: 2 min; CAS no: 93287; Active phase: CBP-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ly, T.N.; Yamauchi, R.; KAto, K., Volatile components of the essential oils in Galanga (Alpina officinarum Hance) from Vietnam, Food Sci. Technol. Res., 7(4), 2001, 303-306.) NIST Spectra nist ri

1493 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 3 K/min -> 175 0C ^ 15 K/min -> 240 0C (10 min); CAS no: 93287; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dorman, H.J.D.; Figueiredo, A.C.; Barroso, J.G.; Deans, S.G., In vitro evaluation of antioxidant activity of essential oils and their components, Flavour Fragr. J., 15, 2000, 12-16., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>3C/min=>175C=>15C/min=>240C (10min); CAS no: 93287; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baratta, M.T.; Dorman, H.J.; Deans, S.G.; Figueiredo, A.C.; Barroso, J.G.; Ruberto, G., Antimicrobial and antioxidant properties of some commercial essential oils, Flavour Fragr. J., 13, 1998, 235-244.) NIST Spectra nist ri

1526 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 40C(5min)=>5C/min=>120C(10min)=>4C/min=>250C(4min)=>5C/min=>280C; CAS no: 93287; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Anitescu, G.; Doneanu, C.; Radulescu, V., Isolation of Coriander oil: comparison between steam distillation and supercritical CO2 extraction, Flavour Fragr. J., 12, 1997, 173-176., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 93287; Active phase: SE-54; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alma, M.H.; Ertas, M.; Nitz, S.; Kollmannsberger, H., Chemical composition and content of essential oil from the bud of cultivated Turkish clove (Syzygium aromaticum L.), BioResources, 2(2), 2007, 265-269.) NIST Spectra nist ri

1531 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; Start time: 5 min; CAS no: 93287; Active phase: ZB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mohottalage, S.; Tabacchi, R.; Guerin, P.M., Components from Sri Lankan Piper betle L. leaf oil and their analogues showing toxicity against the housefly, Musca domestica, Flavour Fragr. J., 22, 2007, 130-138.) NIST Spectra nist ri

1514 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 93287; Active phase: DB-5MS; Data type: Normal alkane RI; Authors: Polzin, G.M.; Stanfill, S.B.; Brown, C.R.; Ashley, D.L.; Watson, C.H., Determination of eugenol, anethole, and coumarin in the mainstream cigarette smoke of Indonesian clove cigarettes, Food Chem. Toxicol., 45, 2007, 1948-1953.) NIST Spectra nist ri

1523 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 93287; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri

1524 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; CAS no: 93287; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Simic, A.; Sokovic, M.D.; Ristic, M.; Grujic-Jovanovic, S.; Vukojevic, J.; Marin, P.D., The chemical composition of some Lauraceae essential oils and their antifungal activities, Phytother. Res., 18, 2004, 713-717.) NIST Spectra nist ri

1524.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Description: 140 0C (1 min) ^ 3 0C/min -> 240 0C (0.5 min) ^ 30 0C/min -> 310 0C (10 min); CAS no: 93287; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Lu, F.; Ralph, J., The DFRC method for lignin analysis. 2. Monomers from isolated lignins, J. Agric. Food Chem., 46(2), 1998, 547-552.) NIST Spectra nist ri

2263 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 93287; Active phase: HP-20M; Data type: Normal alkane RI; Authors: Chaieb, K.; Hajlaoui, H.; Zmantar, T.; Ben Kahla-Nakbi, A.; Rouabhia, M.; Mahdouani, K.; Bakhrouf, A., The chemical composition and biological activity of clove essential oil, Eugenia caryophyllata (Syzigium aromaticum L. Myrtaceae): a short review, Phytoterapy Res., 21, 2007, 501-506.) NIST Spectra nist ri

2273 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 93287; Active phase: Stabilwax; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Balinova, A.; Guangjiun, Z.; Xihan, M., Solid phase microextraction/gas chromatographic and olfactory analysis of the scent and fixative properties of the essential oil of Rosa damascena L. from China, Flavour Fragr. J., 20, 2005, 7-12.) NIST Spectra nist ri

2252 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 93287; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lee, B.C.; Lam, N.F.; Ibrahim, P., Essential oils of the rhizomes of Alpinia conchigera Griff. and Alpinia latilabris Ridl., Flavour Fragr. J., 20, 2005, 431-433.) NIST Spectra nist ri

2277 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 93287; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant property of aroma extract isolated from clove buds [Syzygium aromaticum (L.) Merr. et Perry], Food Chem., 74, 2001, 443-448.) NIST Spectra nist ri

Retention Index (Linear):

1482 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 93287; Active phase: OV-1; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Bicchi, C.; Rubiolo, P.; Marschall, H.; Weyerstahl, P.; Laurent, R., Constituents of Artemisia roxburghiana Besser essential oil, Flavour Fragr. J., 13, 1998, 40-46., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 93287; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of ‘kewda’ (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; CAS no: 93287; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.8 um; Data type: Linear RI; Authors: De Pooter, H.L.; Omar, M.N.; Coolsaet, B.A.; Schamp, N.M., The Essential Oil of Greater Galanga (Alpinia Galanga) from Malaysia, Phytochemistry, 24(1), 1985, 93-96.) NIST Spectra nist ri

1486 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; CAS no: 93287; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Ranarivelo, L.; Ratsimbason, M.; Bernardini, A.-F.; Casanova, J., Constituents of the essential oil of six Helichrysum species from Madagascar, Flavour Fragr. J., 16, 2001, 253-256.) NIST Spectra nist ri

1483 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; CAS no: 93287; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.8 um; Data type: Linear RI; Authors: De Pooter, H.L.; Omar, M.N.; Coolsaet, B.A.; Schamp, N.M., The Essential Oil of Greater Galanga (Alpinia Galanga) from Malaysia, Phytochemistry, 24(1), 1985, 93-96.) NIST Spectra nist ri

1524 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 93287; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665.) NIST Spectra nist ri

1522 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 93287; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Cerastium candidissimum, a Greek endemic species, Flavour Fragr. J., 15, 2000, 174-176.) NIST Spectra nist ri

2263 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 93287; Active phase: RTX-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Ranarivelo, L.; Ratsimbason, M.; Bernardini, A.-F.; Casanova, J., Constituents of the essential oil of six Helichrysum species from Madagascar, Flavour Fragr. J., 16, 2001, 253-256.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	268.0±28.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	50.6±3.0 kJ/mol
Flash Point:	106.8±18.6 °C
Index of Refraction:	1.507
Molar Refractivity:	58.2±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.40
ACD/LogD (pH 5.5):	2.59
ACD/BCF (pH 5.5):	54.84
ACD/KOC (pH 5.5):	611.62
ACD/LogD (pH 7.4):	2.59
ACD/BCF (pH 7.4):	54.84
ACD/KOC (pH 7.4):	611.62
Polar Surface Area:	36 Å²
Polarizability:	23.1±0.5 10^-24cm³
Surface Tension:	33.7±3.0 dyne/cm
Molar Volume:	195.5±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) = 3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 284.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 59.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00475 (Modified Grain method)
 MP (exp database): 30.5 deg C
 BP (exp database): 281 deg C
 VP (exp database): 3.19E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00362 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 98.28
 log Kow used: 3.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 48.621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.312E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.06 (KowWin est)
 Log Kaw used: -3.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.703
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0101
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7506 (weeks )
 Biowin4 (Primary Survey Model) : 3.7877 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6259
 Biowin6 (MITI Non-Linear Model): 0.6684
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3982
 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): 0.483 Pa (0.00362 mm Hg)
 Log Koa (Koawin est ): 6.703
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.22E-006 
 Octanol/air (Koa) model: 1.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000224 
 Mackay model : 0.000497 
 Octanol/air (Koa) model: 9.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.3540 E-12 cm3/molecule-sec
 Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.906 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): 0.000361 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 304.1
 Log Koc: 2.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.954E+000 L/mol-sec
 Kb Half-Life at pH 8: 4.106 days 
 Kb Half-Life at pH 7: 41.057 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.659 (BCF = 45.62)
 log Kow used: 3.06 (estimated)

 Volatilization from Water:
 Henry LC: 5.56E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 152.7 hours (6.362 days)
 Half-Life from Model Lake : 1786 hours (74.42 days)

 Removal In Wastewater Treatment:
 Total removal: 6.52 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.09 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.337 3.27 1000 
 Water 25.1 360 1000 
 Soil 74.1 720 1000 
 Sediment 0.47 3.24e+003 0 
 Persistence Time: 455 hr

Click to predict properties on the Chemicalize site

Acetyleugenol C12H14O3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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