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N-(2-Methoxyethyl)-N-{1-(4-methoxyphenyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}-N'-(1,3-thiazol-2-yl)succinamide
CCC(C)(C)NC(=O)C(c1ccc(cc1)OC)N(CCOC)C(=O)CCC(=O)Nc2nccs2
InChI=1S/C24H34N4O5S/c1-6-24(2,3)27-22(31)21(17-7-9-18(33-5)10-8-17)28(14-15-32-4)20(30)12-11-19(29)26-23-25-13-16-34-23/h7-10,13,16,21H,6,11-12,14-15H2,1-5H3,(H,27,31)(H,25,26,29)
KLQAUYADWJRUER-UHFFFAOYSA-N
CSID:2456657, http://www.chemspider.com/Chemical-Structure.2456657.html (accessed 06:20, Jun 1, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.58 (Adapted Stein & Brown method) Melting Pt (deg C): 310.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-017 (Modified Grain method) Subcooled liquid VP: 9.24E-014 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): 1.41 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1902.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -21.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7450 Biowin2 (Non-Linear Model) : 0.7706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6734 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0884 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): 1.23E-011 Pa (9.24E-014 mm Hg) Log Koa (Koawin est ): 24.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+005 Octanol/air (Koa) model: 1E+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 = 90.4425 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.419 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 : 3.617E+004 Log Koc: 4.558 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 = 1.794 (BCF = 62.2) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.04E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+020 hours (5.196E+018 days) Half-Life from Model Lake : 1.36E+021 hours (5.668E+019 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 4.66e-010 2.84 1000 Water 5.61 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.297 3.89e+004 0 Persistence Time: 7.11e+003 hr
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