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4-(2-{3-[Hydroxy(phenyl)methylene]-2-(4-isopropylphenyl)-4,5-dioxo-1-pyrrolidinyl}ethyl)morpholin-4-ium
CC(C)c1ccc(cc1)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CC[NH+]4CCOCC4
InChI=1S/C26H30N2O4/c1-18(2)19-8-10-20(11-9-19)23-22(24(29)21-6-4-3-5-7-21)25(30)26(31)28(23)13-12-27-14-16-32-17-15-27/h3-11,18,23,29H,12-17H2,1-2H3/p+1
CHLDUYZFWCLTOK-UHFFFAOYSA-O
CSID:3940664, http://www.chemspider.com/Chemical-Structure.3940664.html (accessed 04:35, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.68 (Adapted Stein & Brown method) Melting Pt (deg C): 269.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-017 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 16.38 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.936 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 : 5.42E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.178E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -19.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5397 Biowin2 (Non-Linear Model) : 0.0673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0283 (months ) Biowin4 (Primary Survey Model) : 3.1943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1432 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2073 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): 4.04E-012 Pa (3.03E-014 mm Hg) Log Koa (Koawin est ): 22.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+005 Octanol/air (Koa) model: 2.84E+009 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 = 224.6182 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 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 : 1107 Log Koc: 3.044 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 = 1.154 (BCF = 14.26) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 5.42E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252E+018 hours (9.382E+016 days) Half-Life from Model Lake : 2.457E+019 hours (1.024E+018 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 1.78e-007 0.729 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.29e+003 hr
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