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4-(3-{3-[Hydroxy(4-methoxy-3-methylphenyl)methylene]-4,5-dioxo-2-phenyl-1-pyrrolidinyl}propyl)morpholin-4-ium
Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccccc4)O
InChI=1S/C26H30N2O5/c1-18-17-20(9-10-21(18)32-2)24(29)22-23(19-7-4-3-5-8-19)28(26(31)25(22)30)12-6-11-27-13-15-33-16-14-27/h3-5,7-10,17,23,29H,6,11-16H2,1-2H3/p+1
SNDGNSKURRRQCY-UHFFFAOYSA-O
CSID:3945388, http://www.chemspider.com/Chemical-Structure.3945388.html (accessed 05:35, Jun 13, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.72 (Adapted Stein & Brown method) Melting Pt (deg C): 278.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-017 (Modified Grain method) Subcooled liquid VP: 7.52E-015 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): 25.18 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.996 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 : 2.42E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -21.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6640 Biowin2 (Non-Linear Model) : 0.3526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9349 (months ) Biowin4 (Primary Survey Model) : 3.2483 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0964 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1187 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): 1E-012 Pa (7.52E-015 mm Hg) Log Koa (Koawin est ): 23.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99E+006 Octanol/air (Koa) model: 2.92E+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 = 246.7317 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 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 : 486.3 Log Koc: 2.687 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 = 0.895 (BCF = 7.849) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 2.42E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.135E+019 hours (2.14E+018 days) Half-Life from Model Lake : 5.602E+020 hours (2.334E+019 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 3.94e-008 0.686 1000 Water 21.7 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.0934 1.3e+004 0 Persistence Time: 1.96e+003 hr
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