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2-{(2R)-2-(4-Hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylene]-4,5-dioxo-1-pyrrolidinyl}ethanaminium
O=C3C(=O)C(=C(O)c1ccccc1)[C@@H](c2ccc(O)c(OC)c2)N3CC[NH3+]
InChI=1S/C20H20N2O5/c1-27-15-11-13(7-8-14(15)23)17-16(18(24)12-5-3-2-4-6-12)19(25)20(26)22(17)10-9-21/h2-8,11,17,23-24H,9-10,21H2,1H3/p+1/t17-/m1/s1
OTBKEPZUUUYXGH-QGZVFWFLSA-O
CSID:5465306, http://www.chemspider.com/Chemical-Structure.5465306.html (accessed 06:14, Jun 1, 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) = 0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.88 (Adapted Stein & Brown method) Melting Pt (deg C): 259.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-016 (Modified Grain method) Subcooled liquid VP: 1.48E-013 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): 231.8 log Kow used: 0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7225.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.532E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.01 (KowWin est) Log Kaw used: -23.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4707 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5355 (weeks-months) Biowin4 (Primary Survey Model) : 3.8161 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3519 Biowin6 (MITI Non-Linear Model): 0.0697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2972 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): 1.97E-011 Pa (1.48E-013 mm Hg) Log Koa (Koawin est ): 23.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+005 Octanol/air (Koa) model: 1.18E+011 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 = 133.0496 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 393.7 Log Koc: 2.595 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: 0.01 (estimated) Volatilization from Water: Henry LC: 5.19E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.165E+022 hours (9.022E+020 days) Half-Life from Model Lake : 2.362E+023 hours (9.842E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.67e-012 0.986 1000 Water 45.8 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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