Try beta.chemspider
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
c1cc(cc(c1)O)C2C(=C(C(=O)N2CCCn3ccnc3)O)C(=O)c4ccc5c(c4)OCCO5
InChI=1S/C25H23N3O6/c29-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)28(22)9-2-8-27-10-7-26-15-27/h1,3-7,10,13-15,22,29,31H,2,8-9,11-12H2
APSNTQWURXTOMF-UHFFFAOYSA-N
CSID:12221212, http://www.chemspider.com/Chemical-Structure.12221212.html (accessed 17:51, Jul 27, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.23 (Adapted Stein & Brown method) Melting Pt (deg C): 319.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-021 (Modified Grain method) Subcooled liquid VP: 1.14E-017 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): 187 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -20.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2832 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2028 (months ) Biowin4 (Primary Survey Model) : 3.6885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4596 Biowin6 (MITI Non-Linear Model): 0.1526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6374 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): 1.52E-015 Pa (1.14E-017 mm Hg) Log Koa (Koawin est ): 22.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+009 Octanol/air (Koa) model: 7.05E+009 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 = 187.1577 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 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 : 2148 Log Koc: 3.332 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 = -0.270 (BCF = 0.5373) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 3.81E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.301E+019 hours (1.375E+018 days) Half-Life from Model Lake : 3.601E+020 hours (1.501E+019 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 6.53e-005 1.3 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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