Try beta.chemspider
4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccc(cc3)C
InChI=1S/C28H34N2O4/c1-6-17-34-22-13-14-23(20(5)18-22)26(31)24-25(21-11-9-19(4)10-12-21)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,32H,1,7-8,15-17H2,2-5H3
YTBWOGTVGMWBFT-UHFFFAOYSA-N
CSID:12233268, http://www.chemspider.com/Chemical-Structure.12233268.html (accessed 00:09, May 18, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.59 (Adapted Stein & Brown method) Melting Pt (deg C): 272.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-017 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 0.4526 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47488 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 : 1.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.626E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -15.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9390 Biowin2 (Non-Linear Model) : 0.7262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7976 (months ) Biowin4 (Primary Survey Model) : 3.1450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2490 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5160 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): 2.44E-012 Pa (1.83E-014 mm Hg) Log Koa (Koawin est ): 19.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+006 Octanol/air (Koa) model: 4.73E+006 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 = 222.3768 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs 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 : 2.859E+004 Log Koc: 4.456 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 = 1.560 (BCF = 36.28) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.259E+013 hours (3.858E+012 days) Half-Life from Model Lake : 1.01E+015 hours (4.209E+013 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00485 1.05 1000 Water 9.26 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.61e+003 hr
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