Phenethyl phenylacetate C16H16O2 structure

C16H16O2 structure
Molecular Formula C16H16O2
Average mass 240.297 Da
Density 1.1±0.1 g/cm3
Boiling Point 359.9±11.0 °C at 760 mmHg
Flash Point 145.8±17.6 °C
Molar Refractivity 71.3±0.3 cm3
Polarizability 28.3±0.5 10-24cm3
Surface Tension 42.5±3.0 dyne/cm
Molar Volume 219.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1932 (estimated with error: 47) NIST Spectra mainlib_282386, replib_134016, replib_163107
      1882.5 (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: 102205; 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):

      1893.5 (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: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 102205; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1919 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 80 min; CAS no: 102205; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Misra, R.; Sahoo, S.; Sree, A.; Rao, Y.R., Extraction of kewda (Pandanus fascicularis Lam.) flowers with hexane: composition of concrete, absolute and wax, Flavour Fragr. J., 20, 2005, 442-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1898 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 102205; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35.) 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: 359.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 145.8±17.6 °C
Index of Refraction: 1.564
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 746.06
ACD/KOC (pH 5.5): 3962.17
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.06
ACD/KOC (pH 7.4): 3962.17
Polar Surface Area: 26 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 219.4±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) = 4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 343.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 89.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000186 (Modified Grain method)
 MP (exp database): 26.5 deg C
 Subcooled liquid VP: 0.000192 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): 5.921
 log Kow used: 4.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.52E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.932E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.28 (KowWin est)
 Log Kaw used: -4.207 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.487
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1728
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7027 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6027 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3612
 Biowin6 (MITI Non-Linear Model): 0.3581
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2724
 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): 0.0256 Pa (0.000192 mm Hg)
 Log Koa (Koawin est ): 8.487
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000117 
 Octanol/air (Koa) model: 7.53E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00421 
 Mackay model : 0.00929 
 Octanol/air (Koa) model: 0.00599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3557 E-12 cm3/molecule-sec
 Half-Life = 0.942 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.303 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.039E+004
 Log Koc: 4.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.498E-001 L/mol-sec
 Kb Half-Life at pH 8: 32.113 days 
 Kb Half-Life at pH 7: 321.131 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.595 (BCF = 394)
 log Kow used: 4.28 (estimated)

 Volatilization from Water:
 Henry LC: 1.52E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 598.7 hours (24.95 days)
 Half-Life from Model Lake : 6661 hours (277.5 days)

 Removal In Wastewater Treatment:
 Total removal: 44.22 percent
 Total biodegradation: 0.43 percent
 Total sludge adsorption: 43.75 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.668 22.6 1000 
 Water 15.8 900 1000 
 Soil 76.4 1.8e+003 1000 
 Sediment 7.16 8.1e+003 0 
 Persistence Time: 1.17e+003 hr




 

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