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Ethyl 4-cyclopentyl-2-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1,3-thiazol-4-yl]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}oxy)butanoate
O=C(OC(C)(C)C)OC(CC1CCCC1)C(c2nc(sc2)NC(=O)OC(C)(C)C)C(=O)OCC
InChI=1S/C24H38N2O7S/c1-8-30-19(27)18(16-14-34-20(25-16)26-21(28)32-23(2,3)4)17(13-15-11-9-10-12-15)31-22(29)33-24(5,6)7/h14-15,17-18H,8-13H2,1-7H3,(H,25,26,28)
XLPUOGBKWXRFIE-UHFFFAOYSA-N
CSID:8204445, http://www.chemspider.com/Chemical-Structure.8204445.html (accessed 02:59, Jul 5, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.47 (Adapted Stein & Brown method) Melting Pt (deg C): 226.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-011 (Modified Grain method) Subcooled liquid VP: 4.89E-009 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): 0.000417 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.334E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -12.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4507 Biowin2 (Non-Linear Model) : 0.1356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6917 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1950 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9488 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): 6.52E-007 Pa (4.89E-009 mm Hg) Log Koa (Koawin est ): 19.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6 Octanol/air (Koa) model: 1.53E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8836 E-12 cm3/molecule-sec Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.985E+004 Log Koc: 4.698 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.261E-003 L/mol-sec Kb Half-Life at pH 8: 2.372 years Kb Half-Life at pH 7: 23.716 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.384 (BCF = 2.421e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+011 hours (6.809E+009 days) Half-Life from Model Lake : 1.783E+012 hours (7.428E+010 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 2e-006 12.3 1000 Water 0.622 4.32e+003 1000 Soil 53.1 8.64e+003 1000 Sediment 46.3 3.89e+004 0 Persistence Time: 1.49e+004 hr
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