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- Double-bond stereo
4-[(E)-(4-Methoxybenzylidene)amino]phenyl acetate
CC(=O)Oc1ccc(cc1)/N=C/c2ccc(cc2)OC
InChI=1S/C16H15NO3/c1-12(18)20-16-9-5-14(6-10-16)17-11-13-3-7-15(19-2)8-4-13/h3-11H,1-2H3/b17-11+
HOYWVKUPOCFKOT-GZTJUZNOSA-N
CSID:87996, http://www.chemspider.com/Chemical-Structure.87996.html (accessed 14:19, May 11, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.07 (Adapted Stein & Brown method) Melting Pt (deg C): 120.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-006 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 64.12 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.465E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -5.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9254 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6861 (weeks-months) Biowin4 (Primary Survey Model) : 3.7653 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5067 Biowin6 (MITI Non-Linear Model): 0.4458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2965 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): 0.00524 Pa (3.93E-005 mm Hg) Log Koa (Koawin est ): 8.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000573 Octanol/air (Koa) model: 6.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0203 Mackay model : 0.0438 Octanol/air (Koa) model: 0.00517 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8951 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6496 Log Koc: 3.813 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.198E-001 L/mol-sec Kb Half-Life at pH 8: 66.970 days Kb Half-Life at pH 7: 1.834 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.517 (BCF = 32.88) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+004 hours (572 days) Half-Life from Model Lake : 1.499E+005 hours (6245 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.213 8.31 1000 Water 17.5 900 1000 Soil 82 1.8e+003 1000 Sediment 0.306 8.1e+003 0 Persistence Time: 1.21e+003 hr
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