Anisyl acetate C10H12O3 structure

C10H12O3 structure
Molecular Formula C10H12O3
Average mass 180.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 251.4±15.0 °C at 760 mmHg
Flash Point 98.9±15.0 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 166.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1349 (estimated with error: 89) NIST Spectra mainlib_232282, replib_39027, replib_141129, replib_109832
      1387 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 1331835; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
      1382 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 1331835; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1382.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 1331835; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1390 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1331835; 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
      1376 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 1331835; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 1331835; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      1413 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C ^ 4 0C/min -> 180 0C ^ 17 0C/min -> 280 0C (10 min); CAS no: 1331835; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Santos, H.S.; Santiago, G.M.P.; de Oliveira, J.P.P.; Arriaga, A.M.C.; Marques, D.D.; Lemos, T.L.G., Chemical composition and larvicidal activity against Aedes aegypti of essential oils from Croton zehntneri, Natural Product Communications, 2(12), 2007, 1233-1236.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 1331835; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: David, F.; Scanlan, F.; Sandra, P.; Szelewski, M., Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002.) NIST Spectra nist ri
      2199 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 1331835; 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):

      1380 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 1331835; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1419 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 1331835; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 290 C; CAS no: 1331835; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: David, F.; Scanlan, F.; Sandra, P., Retention time locking in flavor analysis, 2000.) 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: 251.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 98.9±15.0 °C
Index of Refraction: 1.500
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.37
ACD/KOC (pH 5.5): 246.02
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.37
ACD/KOC (pH 7.4): 246.02
Polar Surface Area: 36 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 166.2±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) = 2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 33.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00258 (Modified Grain method)
 MP (exp database): 84 deg C
 BP (exp database): 270 deg C
 Subcooled liquid VP: 0.00945 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 782.9
 log Kow used: 2.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.37E-007 atm-m3/mole
 Group Method: 1.23E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.814E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.16 (KowWin est)
 Log Kaw used: -4.466 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.626
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9678
 Biowin2 (Non-Linear Model) : 0.9989
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8830 (weeks )
 Biowin4 (Primary Survey Model) : 3.8938 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6930
 Biowin6 (MITI Non-Linear Model): 0.8156
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6378
 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): 1.26 Pa (0.00945 mm Hg)
 Log Koa (Koawin est ): 6.626
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.38E-006 
 Octanol/air (Koa) model: 1.04E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.6E-005 
 Mackay model : 0.00019 
 Octanol/air (Koa) model: 8.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.5649 E-12 cm3/molecule-sec
 Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.493 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 95.18
 Log Koc: 1.979 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec
 Kb Half-Life at pH 8: 19.824 days 
 Kb Half-Life at pH 7: 198.236 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.965 (BCF = 9.217)
 log Kow used: 2.16 (estimated)

 Volatilization from Water:
 Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 640.4 hours (26.68 days)
 Half-Life from Model Lake : 7098 hours (295.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.49 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.32 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.885 8.99 1000 
 Water 29.8 360 1000 
 Soil 69.2 720 1000 
 Sediment 0.127 3.24e+003 0 
 Persistence Time: 433 hr




 

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