Try beta.chemspider
5-(3-Ethoxy-4-hydroxyphenyl)-4-(2-furoyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccco3
InChI=1S/C21H23NO7/c1-3-28-16-12-13(7-8-14(16)23)18-17(19(24)15-6-4-11-29-15)20(25)21(26)22(18)9-5-10-27-2/h4,6-8,11-12,18,23,25H,3,5,9-10H2,1-2H3
ZBALCQFNTMIESD-UHFFFAOYSA-N
CSID:2399833, http://www.chemspider.com/Chemical-Structure.2399833.html (accessed 01:58, May 22, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.90 (Adapted Stein & Brown method) Melting Pt (deg C): 253.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-015 (Modified Grain method) Subcooled liquid VP: 3.79E-013 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): 1124 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.827E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -18.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8325 Biowin2 (Non-Linear Model) : 0.5968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3850 (weeks-months) Biowin4 (Primary Survey Model) : 3.6883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4224 Biowin6 (MITI Non-Linear Model): 0.1306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5841 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-011 Pa (3.79E-013 mm Hg) Log Koa (Koawin est ): 18.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E+004 Octanol/air (Koa) model: 9.08E+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 = 128.6289 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.998 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 Reaction With Nitrate Radicals May Be Important! 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 : 212.8 Log Koc: 2.328 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 = 0.500 (BCF = 3.162) log Kow used: 0.50 (estimated) Volatilization from Water: Henry LC: 2.09E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.613E+016 hours (2.339E+015 days) Half-Life from Model Lake : 6.123E+017 hours (2.551E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.15e-006 1.84 1000 Water 44.4 900 1000 Soil 55.5 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1e+003 hr
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