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1-[3-(Dimethylamino)propyl]-3-hydroxy-5-[3-(3-methylbutoxy)phenyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccs3
InChI=1S/C25H32N2O4S/c1-17(2)11-14-31-19-9-5-8-18(16-19)22-21(23(28)20-10-6-15-32-20)24(29)25(30)27(22)13-7-12-26(3)4/h5-6,8-10,15-17,22,29H,7,11-14H2,1-4H3
WUZHTWZKXAQKIN-UHFFFAOYSA-N
CSID:3654285, http://www.chemspider.com/Chemical-Structure.3654285.html (accessed 08:58, Jul 6, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.58 (Adapted Stein & Brown method) Melting Pt (deg C): 267.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-017 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 2.037 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.858E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -18.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8325 Biowin2 (Non-Linear Model) : 0.4766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9605 (months ) Biowin4 (Primary Survey Model) : 3.2907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1155 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8769 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): 5.87E-012 Pa (4.4E-014 mm Hg) Log Koa (Koawin est ): 22.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E+005 Octanol/air (Koa) model: 4.83E+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 = 192.4969 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.667 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 : 4021 Log Koc: 3.604 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 = 1.005 (BCF = 10.11) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 2.54E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.925E+017 hours (2.052E+016 days) Half-Life from Model Lake : 5.373E+018 hours (2.239E+017 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 4.66e-007 0.802 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.79e+003 hr
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