Try beta.chemspider
5-[4-(Benzyloxy)-3-methoxyphenyl]-1-[2-(dimethylamino)ethyl]-4-(2-furoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccco2)c3ccc(c(c3)OC)OCc4ccccc4
InChI=1S/C27H28N2O6/c1-28(2)13-14-29-24(23(26(31)27(29)32)25(30)21-10-7-15-34-21)19-11-12-20(22(16-19)33-3)35-17-18-8-5-4-6-9-18/h4-12,15-16,24,31H,13-14,17H2,1-3H3
OBOPVZXXQMVGMX-UHFFFAOYSA-N
CSID:2208169, http://www.chemspider.com/Chemical-Structure.2208169.html (accessed 23:42, Apr 24, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.50 (Adapted Stein & Brown method) Melting Pt (deg C): 281.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-018 (Modified Grain method) Subcooled liquid VP: 4.57E-015 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): 53.29 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.111 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 : 2.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.836E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -18.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0830 Biowin2 (Non-Linear Model) : 0.9752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8803 (months ) Biowin4 (Primary Survey Model) : 3.3440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1306 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7023 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): 6.09E-013 Pa (4.57E-015 mm Hg) Log Koa (Koawin est ): 19.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+006 Octanol/air (Koa) model: 8.26E+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 = 210.0515 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 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 : 1.332E+004 Log Koc: 4.125 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 = -0.387 (BCF = 0.4098) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 2.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.557E+016 hours (2.315E+015 days) Half-Life from Model Lake : 6.062E+017 hours (2.526E+016 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 8.24e-005 1.16 1000 Water 34.6 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.49e+003 hr
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