Try beta.chemspider
Cinnamyl benzoate
c1ccc(cc1)C=CCOC(=O)c2ccccc2
InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2
UARVBDPGNUHYQT-UHFFFAOYSA-N
CSID:280352, http://www.chemspider.com/Chemical-Structure.280352.html (accessed 05:44, Apr 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.81 (Adapted Stein & Brown method) Melting Pt (deg C): 87.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000157 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): 5.8 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-006 atm-m3/mole Group Method: 4.35E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.108E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -4.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0645 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8568 (weeks ) Biowin4 (Primary Survey Model) : 3.7427 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4909 Biowin6 (MITI Non-Linear Model): 0.4454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3689 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): 0.0209 Pa (0.000157 mm Hg) Log Koa (Koawin est ): 8.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000143 Octanol/air (Koa) model: 5.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00515 Mackay model : 0.0113 Octanol/air (Koa) model: 0.00468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3579 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.9579 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.127 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.061E+004 Log Koc: 4.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.613 (BCF = 410.6) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2079 hours (86.64 days) Half-Life from Model Lake : 2.281E+004 hours (950.5 days) Removal In Wastewater Treatment: Total removal: 45.28 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.82 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.193 2.07 1000 Water 22.8 360 1000 Soil 71.4 720 1000 Sediment 5.6 3.24e+003 0 Persistence Time: 492 hr
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