Try beta.chemspider
4-(4-Butoxy-3-methylbenzoyl)-5-(4-ethylphenyl)-3-hydroxy-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)CC)CCOC)O
InChI=1S/C27H33NO5/c1-5-7-15-33-22-13-12-21(17-18(22)3)25(29)23-24(20-10-8-19(6-2)9-11-20)28(14-16-32-4)27(31)26(23)30/h8-13,17,24,30H,5-7,14-16H2,1-4H3
XPGPNOVVTMYLJC-UHFFFAOYSA-N
CSID:11888111, http://www.chemspider.com/Chemical-Structure.11888111.html (accessed 03:01, Jul 2, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.62 (Adapted Stein & Brown method) Melting Pt (deg C): 268.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-017 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 0.3844 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.257E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -13.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9106 Biowin2 (Non-Linear Model) : 0.8544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3664 (weeks-months) Biowin4 (Primary Survey Model) : 3.7083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2528 Biowin6 (MITI Non-Linear Model): 0.0439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6251 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): 5.05E-012 Pa (3.79E-014 mm Hg) Log Koa (Koawin est ): 17.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E+005 Octanol/air (Koa) model: 2.16E+005 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 = 98.3887 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.305 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 : 2265 Log Koc: 3.355 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 = 1.687 (BCF = 48.59) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 4.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.887E+012 hours (1.203E+011 days) Half-Life from Model Lake : 3.149E+013 hours (1.312E+012 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.0516 2.35 1000 Water 13.8 900 1000 Soil 81.1 1.8e+003 1000 Sediment 5.06 8.1e+003 0 Persistence Time: 1.39e+003 hr
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