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- Double-bond stereo
(2E)-2-[(4-Chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)acrylic acid
CCOc1ccc(cc1OCC)/C=C(\C(=O)O)/NC(=O)c2ccc(cc2)Cl
InChI=1S/C20H20ClNO5/c1-3-26-17-10-5-13(12-18(17)27-4-2)11-16(20(24)25)22-19(23)14-6-8-15(21)9-7-14/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25)/b16-11+
WDKIIIGXBOOQCB-LFIBNONCSA-N
CSID:4876238, http://www.chemspider.com/Chemical-Structure.4876238.html (accessed 00:11, Jul 7, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.75 (Adapted Stein & Brown method) Melting Pt (deg C): 247.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) Subcooled liquid VP: 3.55E-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): 2.134 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.317E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9262 Biowin2 (Non-Linear Model) : 0.9640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3252 (weeks-months) Biowin4 (Primary Survey Model) : 3.8652 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4202 Biowin6 (MITI Non-Linear Model): 0.0749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4400 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): 4.73E-008 Pa (3.55E-010 mm Hg) Log Koa (Koawin est ): 17.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63.4 Octanol/air (Koa) model: 2.17E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3542 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.319 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1386 Log Koc: 3.142 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 = 0.500 (BCF = 3.162) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.092E+012 hours (2.955E+011 days) Half-Life from Model Lake : 7.737E+013 hours (3.224E+012 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 4.95e-006 3.42 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.86e+003 hr
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