Try beta.chemspider
1-[2-(Diethylamino)ethyl]-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OC(C)C)c3ccc(cc3)C
InChI=1S/C28H36N2O4/c1-7-29(8-2)15-16-30-25(21-11-9-19(5)10-12-21)24(27(32)28(30)33)26(31)22-13-14-23(20(6)17-22)34-18(3)4/h9-14,17-18,25,32H,7-8,15-16H2,1-6H3
AEEAMMQNSIVFTJ-UHFFFAOYSA-N
CSID:11969287, http://www.chemspider.com/Chemical-Structure.11969287.html (accessed 14:03, Jun 14, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.46 (Adapted Stein & Brown method) Melting Pt (deg C): 269.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-017 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.3884 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.192E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -15.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9381 Biowin2 (Non-Linear Model) : 0.7205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7931 (months ) Biowin4 (Primary Survey Model) : 3.1421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1252 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6464 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): 3.81E-012 Pa (2.86E-014 mm Hg) Log Koa (Koawin est ): 19.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+005 Octanol/air (Koa) model: 4.04E+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 = 175.4031 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.396E+004 Log Koc: 4.379 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 = 1.608 (BCF = 40.56) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.896E+013 hours (2.873E+012 days) Half-Life from Model Lake : 7.523E+014 hours (3.135E+013 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00434 1.38 1000 Water 8.92 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.33 1.3e+004 0 Persistence Time: 2.72e+003 hr
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