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4-{3-[(2S)-3-[Hydroxy(phenyl)methylene]-2-(4-isopropylphenyl)-4,5-dioxo-1-pyrrolidinyl]propyl}morpholin-4-ium
O=C3C(=C(O)c1ccccc1)[C@H](c2ccc(cc2)C(C)C)N(C3=O)CCC[NH+]4CCOCC4
InChI=1S/C27H32N2O4/c1-19(2)20-9-11-21(12-10-20)24-23(25(30)22-7-4-3-5-8-22)26(31)27(32)29(24)14-6-13-28-15-17-33-18-16-28/h3-5,7-12,19,24,30H,6,13-18H2,1-2H3/p+1/t24-/m0/s1
VGNYXMPIMQNEPA-DEOSSOPVSA-O
CSID:5342364, http://www.chemspider.com/Chemical-Structure.5342364.html (accessed 14:43, Jun 16, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.28 (Adapted Stein & Brown method) Melting Pt (deg C): 274.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-017 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 5.088 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1753 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 : 7.20E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.656E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -19.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5330 Biowin2 (Non-Linear Model) : 0.0558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9973 (months ) Biowin4 (Primary Survey Model) : 3.1741 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1355 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1813 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): 1.73E-012 Pa (1.3E-014 mm Hg) Log Koa (Koawin est ): 22.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+006 Octanol/air (Koa) model: 6.62E+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 = 226.0313 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 2041 Log Koc: 3.310 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 = 1.532 (BCF = 34.06) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 7.2E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.722E+018 hours (7.176E+016 days) Half-Life from Model Lake : 1.879E+019 hours (7.828E+017 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 4.95e-007 0.726 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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