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2-[3-(3-bromo-4-methoxy-phenyl)prop-2-enoylamino]benzamide
COc1ccc(cc1Br)C=CC(=O)Nc2ccccc2C(=O)N
InChI=1S/C17H15BrN2O3/c1-23-15-8-6-11(10-13(15)18)7-9-16(21)20-14-5-3-2-4-12(14)17(19)22/h2-10H,1H3,(H2,19,22)(H,20,21)
ZKTQUAUDZVMLIS-UHFFFAOYSA-N
CSID:1000251, http://www.chemspider.com/Chemical-Structure.1000251.html (accessed 00:40, Jul 23, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.07 (Adapted Stein & Brown method) Melting Pt (deg C): 245.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-012 (Modified Grain method) Subcooled liquid VP: 4.17E-010 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): 5.234 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.585E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -13.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0108 Biowin2 (Non-Linear Model) : 0.9743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0674 (months ) Biowin4 (Primary Survey Model) : 3.6408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2814 Biowin6 (MITI Non-Linear Model): 0.0577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0163 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): 5.56E-008 Pa (4.17E-010 mm Hg) Log Koa (Koawin est ): 16.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54 Octanol/air (Koa) model: 7.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.2508 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.9108 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1109 Log Koc: 3.045 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 = 1.933 (BCF = 85.63) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 2.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.063E+011 hours (2.11E+010 days) Half-Life from Model Lake : 5.523E+012 hours (2.301E+011 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 3.81e-005 3.33 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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