3-Methylbutyl phenylacetate C13H18O2 structure

C13H18O2 structure
Molecular Formula C13H18O2
Average mass 206.281 Da
Density 1.0±0.1 g/cm3
Boiling Point 274.8±9.0 °C at 760 mmHg
Flash Point 103.2±17.1 °C
Molar Refractivity 60.7±0.3 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 34.3±3.0 dyne/cm
Molar Volume 208.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1493 (estimated with error: 47) NIST Spectra mainlib_282381, replib_228633, replib_75382
      1477 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 200 C; CAS no: 102192; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 17(11), 1983, 589-596.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1460 (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: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 102192; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1468 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 102192; 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
      1470 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 102192; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      1490 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; Start time: 2 min; CAS no: 102192; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Masotti, V.; Juteau, F.; Bessiere, J.M.; Viano, J., Seasonal and phenological variations of the essential oil from the narrow endemic species Artemisia molinieri and its biological activities, J. Agric. Food Chem., 51, 2003, 7115-7121.) NIST Spectra nist ri
      1503 (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: 102192; 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
      1991 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 102192; 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
      2016 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 102192; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg – Pushkin, 2003, 382-385.) NIST Spectra nist ri
    • Retention Index (Linear):

      1471.7 (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: 5 K/min; Start T: 40 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 102192; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      1503 (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: 102192; 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: 1.0±0.1 g/cm3
Boiling Point: 274.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 103.2±17.1 °C
Index of Refraction: 1.494
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.81
ACD/KOC (pH 5.5): 2521.55
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.81
ACD/KOC (pH 7.4): 2521.55
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 208.6±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) = 3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0068 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.47
 log Kow used: 3.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.40E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.121E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.97 (KowWin est)
 Log Kaw used: -2.745 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.715
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0063
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8307 (weeks )
 Biowin4 (Primary Survey Model) : 3.7154 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4765
 Biowin6 (MITI Non-Linear Model): 0.5722
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3542
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.944 Pa (0.00708 mm Hg)
 Log Koa (Koawin est ): 6.715
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.18E-006 
 Octanol/air (Koa) model: 1.27E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000115 
 Mackay model : 0.000254 
 Octanol/air (Koa) model: 0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.4956 E-12 cm3/molecule-sec
 Half-Life = 1.126 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.517 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1359
 Log Koc: 3.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec
 Kb Half-Life at pH 8: 46.664 days 
 Kb Half-Life at pH 7: 1.278 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.358 (BCF = 228.2)
 log Kow used: 3.97 (estimated)

 Volatilization from Water:
 Henry LC: 4.4E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 20.58 hours
 Half-Life from Model Lake : 344.9 hours (14.37 days)

 Removal In Wastewater Treatment:
 Total removal: 30.10 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 28.15 percent
 Total to Air: 1.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.2 27 1000 
 Water 21.7 360 1000 
 Soil 73.6 720 1000 
 Sediment 2.59 3.24e+003 0 
 Persistence Time: 469 hr




 

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