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- Double-bond stereo
Methyl 2-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]amino}-5-hydroxybenzoate
O=C(OC)c1cc(O)ccc1NC(=O)\C=C\c2cc(O)c(O)cc2
InChI=1S/C17H15NO6/c1-24-17(23)12-9-11(19)4-5-13(12)18-16(22)7-3-10-2-6-14(20)15(21)8-10/h2-9,19-21H,1H3,(H,18,22)/b7-3+
IUZHCICFVDHVMC-XVNBXDOJSA-N
CSID:9827556, http://www.chemspider.com/Chemical-Structure.9827556.html (accessed 07:20, Apr 24, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.15 (Adapted Stein & Brown method) Melting Pt (deg C): 240.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-014 (Modified Grain method) Subcooled liquid VP: 1.02E-011 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): 201.7 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 251.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.035E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -22.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3225 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7266 (weeks-months) Biowin4 (Primary Survey Model) : 3.9261 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4576 Biowin6 (MITI Non-Linear Model): 0.2000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1170 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): 1.36E-009 Pa (1.02E-011 mm Hg) Log Koa (Koawin est ): 24.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+003 Octanol/air (Koa) model: 2.1E+012 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 = 54.0246 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 56.6846 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.376 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.264 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] Reaction With Nitrate Radicals May Be Important! 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 : 6144 Log Koc: 3.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.276 (BCF = 18.88) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 1.06E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.002E+021 hours (4.176E+019 days) Half-Life from Model Lake : 1.093E+022 hours (4.556E+020 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 1.2e-012 4.02 1000 Water 15.4 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.144 8.1e+003 0 Persistence Time: 1.67e+003 hr
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