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Ethyl 4-{[(5-{[5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentyl]carbamoyl}-1H-imidazol-4-yl)carbonyl]amino}benzoate
CCOC(=O)c1ccc(cc1)NC(=O)c2c([nH]cn2)C(=O)NCCCCCNC(=O)OC(C)(C)C
InChI=1S/C24H33N5O6/c1-5-34-22(32)16-9-11-17(12-10-16)29-21(31)19-18(27-15-28-19)20(30)25-13-7-6-8-14-26-23(33)35-24(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3,(H,25,30)(H,26,33)(H,27,28)(H,29,31)
UJLZQLBWHZNEJR-UHFFFAOYSA-N
CSID:20577870, http://www.chemspider.com/Chemical-Structure.20577870.html (accessed 13:07, Apr 25, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 759.11 (Adapted Stein & Brown method) Melting Pt (deg C): 333.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-018 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 0.1408 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.151E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -20.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0055 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8947 (months ) Biowin4 (Primary Survey Model) : 3.8243 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2220 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1015 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): 5.67E-013 Pa (4.25E-015 mm Hg) Log Koa (Koawin est ): 24.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29E+006 Octanol/air (Koa) model: 1.81E+012 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 = 61.8587 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.075 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 533.2 Log Koc: 2.727 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.560E-002 L/mol-sec Kb Half-Life at pH 8: 144.292 days Kb Half-Life at pH 7: 3.951 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.714 (BCF = 517.2) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 8.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+019 hours (6.032E+017 days) Half-Life from Model Lake : 1.579E+020 hours (6.58E+018 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 2.35e-007 4.15 1000 Water 7.82 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.56 1.3e+004 0 Persistence Time: 3.06e+003 hr
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