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5-(2,5-Dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(ccc3OC)OC)CCCn4ccnc4)O
InChI=1S/C27H29N3O6/c1-4-36-19-8-6-18(7-9-19)25(31)23-24(21-16-20(34-2)10-11-22(21)35-3)30(27(33)26(23)32)14-5-13-29-15-12-28-17-29/h6-12,15-17,24,32H,4-5,13-14H2,1-3H3
CHBIMIDSNPOLCT-UHFFFAOYSA-N
CSID:12274563, http://www.chemspider.com/Chemical-Structure.12274563.html (accessed 04:07, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.88 (Adapted Stein & Brown method) Melting Pt (deg C): 313.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-020 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 3.205 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.047E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -21.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2850 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0218 (months ) Biowin4 (Primary Survey Model) : 3.6826 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5123 Biowin6 (MITI Non-Linear Model): 0.1502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5128 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): 3.55E-015 Pa (2.66E-017 mm Hg) Log Koa (Koawin est ): 24.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+008 Octanol/air (Koa) model: 2.54E+011 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 = 148.5437 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 3399 Log Koc: 3.531 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 = 0.627 (BCF = 4.236) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.53E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.484E+019 hours (3.535E+018 days) Half-Life from Model Lake : 9.255E+020 hours (3.856E+019 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 6.68e-006 0.93 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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