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3-Hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCOC)O)OCC(C)C
InChI=1S/C27H33NO6/c1-17(2)16-34-19-11-12-20(18(3)15-19)25(29)23-24(21-9-6-7-10-22(21)33-5)28(13-8-14-32-4)27(31)26(23)30/h6-7,9-12,15,17,24,30H,8,13-14,16H2,1-5H3
ZHFZAFDANDUBQJ-UHFFFAOYSA-N
CSID:12233628, http://www.chemspider.com/Chemical-Structure.12233628.html (accessed 03:05, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.68 (Adapted Stein & Brown method) Melting Pt (deg C): 270.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-017 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 0.8801 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52503 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 : 2.31E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.670E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -15.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8718 Biowin2 (Non-Linear Model) : 0.7973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0494 (months ) Biowin4 (Primary Survey Model) : 3.5618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3564 Biowin6 (MITI Non-Linear Model): 0.0689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2790 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): 3.49E-012 Pa (2.62E-014 mm Hg) Log Koa (Koawin est ): 18.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E+005 Octanol/air (Koa) model: 1.16E+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 = 142.4246 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 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 : 813 Log Koc: 2.910 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 = 1.271 (BCF = 18.66) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 2.31E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.481E+013 hours (2.284E+012 days) Half-Life from Model Lake : 5.979E+014 hours (2.491E+013 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.00608 1.68 1000 Water 9.61 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.61e+003 hr
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