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2-(Cinnamyloxy)-3-methoxybenzaldehyde
COc1cccc(c1OCC=Cc2ccccc2)C=O
InChI=1S/C17H16O3/c1-19-16-11-5-10-15(13-18)17(16)20-12-6-9-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3
OXLZMGXXXHJDMZ-UHFFFAOYSA-N
CSID:2245043, http://www.chemspider.com/Chemical-Structure.2245043.html (accessed 05:59, Jun 1, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.76 (Adapted Stein & Brown method) Melting Pt (deg C): 130.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-006 (Modified Grain method) Subcooled liquid VP: 1.84E-005 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): 10.01 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-009 atm-m3/mole Group Method: 4.45E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.749E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -6.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2963 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5343 (weeks-months) Biowin4 (Primary Survey Model) : 3.8164 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8437 Biowin6 (MITI Non-Linear Model): 0.8370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5688 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): 0.00245 Pa (1.84E-005 mm Hg) Log Koa (Koawin est ): 10.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.0147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0423 Mackay model : 0.0891 Octanol/air (Koa) model: 0.541 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.0731 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.6731 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.301 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): 0.0657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2360 Log Koc: 3.373 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.249 (BCF = 177.5) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 4.45E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2157 hours (89.87 days) Half-Life from Model Lake : 2.367E+004 hours (986.1 days) Removal In Wastewater Treatment: Total removal: 22.97 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.68 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0707 1.66 1000 Water 17.3 900 1000 Soil 79.9 1.8e+003 1000 Sediment 2.74 8.1e+003 0 Persistence Time: 1.09e+003 hr
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