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4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCN(C)C)O)OCC=C
InChI=1S/C27H33N3O4/c1-7-16-34-21-12-13-22(18(2)17-21)25(31)23-24(19-8-10-20(11-9-19)29(5)6)30(15-14-28(3)4)27(33)26(23)32/h7-13,17,24,32H,1,14-16H2,2-6H3
QCWXUIKJQWMKFZ-UHFFFAOYSA-N
CSID:11887656, http://www.chemspider.com/Chemical-Structure.11887656.html (accessed 13:43, Jul 7, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.26 (Adapted Stein & Brown method) Melting Pt (deg C): 272.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-017 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 6.368 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.381E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -17.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6786 Biowin2 (Non-Linear Model) : 0.1372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6154 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0217 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4302 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): 2.49E-012 Pa (1.87E-014 mm Hg) Log Koa (Koawin est ): 20.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+006 Octanol/air (Koa) model: 2.53E+007 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 = 352.2924 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.860 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 2202 Log Koc: 3.343 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 = 0.519 (BCF = 3.301) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 1.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+016 hours (4.732E+014 days) Half-Life from Model Lake : 1.239E+017 hours (5.162E+015 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 2.56e-005 0.686 1000 Water 9.86 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 0.127 3.89e+004 0 Persistence Time: 5.35e+003 hr
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