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- Double-bond stereo
Butyl 4-{[(2E)-3-(2,4-dimethoxyphenyl)-2-propenoyl]amino}benzoate
CCCCOC(=O)c1ccc(cc1)NC(=O)/C=C/c2ccc(cc2OC)OC
InChI=1S/C22H25NO5/c1-4-5-14-28-22(25)17-6-10-18(11-7-17)23-21(24)13-9-16-8-12-19(26-2)15-20(16)27-3/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b13-9+
JWYOJODHBAKQFG-UKTHLTGXSA-N
CSID:1314099, http://www.chemspider.com/Chemical-Structure.1314099.html (accessed 19:54, Apr 26, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.77 (Adapted Stein & Brown method) Melting Pt (deg C): 229.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-011 (Modified Grain method) Subcooled liquid VP: 3.18E-009 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): 0.2299 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.411E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -12.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3216 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6199 (weeks-months) Biowin4 (Primary Survey Model) : 4.1522 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6516 Biowin6 (MITI Non-Linear Model): 0.4202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4974 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): 4.24E-007 Pa (3.18E-009 mm Hg) Log Koa (Koawin est ): 17.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08 Octanol/air (Koa) model: 6.97E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.9665 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 228.6265 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.561 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4504 Log Koc: 3.654 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.111 (BCF = 1291) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 7.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.491E+011 hours (6.212E+009 days) Half-Life from Model Lake : 1.626E+012 hours (6.777E+010 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 2.01e-005 1.09 1000 Water 8.38 900 1000 Soil 74.4 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 2.21e+003 hr
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