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4-(2-{2-(2,5-Dimethoxyphenyl)-3-[hydroxy(4-methoxy-2-methylphenyl)methylene]-4,5-dioxo-1-pyrrolidinyl}ethyl)morpholin-4-ium
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cc(ccc4OC)OC)O)OC
InChI=1S/C27H32N2O7/c1-17-15-18(33-2)5-7-20(17)25(30)23-24(21-16-19(34-3)6-8-22(21)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,24,30H,9-14H2,1-4H3/p+1
YSMNIWDXTPLJFZ-UHFFFAOYSA-O
CSID:3944767, http://www.chemspider.com/Chemical-Structure.3944767.html (accessed 06:32, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.42 (Adapted Stein & Brown method) Melting Pt (deg C): 295.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-019 (Modified Grain method) Subcooled liquid VP: 5.41E-016 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): 24.51 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.166 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 : 6.37E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.421E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -23.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7778 Biowin2 (Non-Linear Model) : 0.8079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6949 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9751 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): 7.21E-014 Pa (5.41E-016 mm Hg) Log Koa (Koawin est ): 25.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16E+007 Octanol/air (Koa) model: 5.18E+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 = 314.4781 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.489 Min 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 : 599.6 Log Koc: 2.778 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 = 0.641 (BCF = 4.378) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 6.37E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+022 hours (8.534E+020 days) Half-Life from Model Lake : 2.234E+023 hours (9.31E+021 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.29e-009 0.581 1000 Water 30.8 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 0.0953 3.89e+004 0 Persistence Time: 2.43e+003 hr
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