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- Double-bond stereo
(E)-(3-Chloro-4-ethoxyphenyl){1-[2-(dimethylammonio)ethyl]-2-(3-methoxyphenyl)-4,5-dioxo-3-pyrrolidinylidene}methanolate
CCOc1ccc(cc1Cl)/C(=C\2/C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)OC)/[O-]
InChI=1S/C24H27ClN2O5/c1-5-32-19-10-9-16(14-18(19)25)22(28)20-21(15-7-6-8-17(13-15)31-4)27(12-11-26(2)3)24(30)23(20)29/h6-10,13-14,21,28H,5,11-12H2,1-4H3/b22-20+
UTPHLGLAGNFCOT-LSDHQDQOSA-N
CSID:4788948, http://www.chemspider.com/Chemical-Structure.4788948.html (accessed 23:25, May 14, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.71 (Adapted Stein & Brown method) Melting Pt (deg C): 269.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-017 (Modified Grain method) Subcooled liquid VP: 2.81E-014 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): 7.335 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.701E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -20.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7741 Biowin2 (Non-Linear Model) : 0.6362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7131 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2214 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1440 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5954 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): 3.75E-012 Pa (2.81E-014 mm Hg) Log Koa (Koawin est ): 22.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+005 Octanol/air (Koa) model: 1.87E+010 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 = 206.5778 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 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 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 : 831.8 Log Koc: 2.920 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 = 1.330 (BCF = 21.37) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.4E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.959E+018 hours (3.733E+017 days) Half-Life from Model Lake : 9.774E+019 hours (4.072E+018 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 2.17e-008 0.769 1000 Water 10.2 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 0.123 3.89e+004 0 Persistence Time: 5.24e+003 hr
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