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- 4 of 5 defined stereocentres
Ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-{(E)-[{[(acetoxymethoxy)carbonyl]amino}(amino)methylene]amino}-2-hydroxycyclopentanecarboxylate
O=C(OCOC(=O)NC(=N/[C@@H]1C[C@H](C(=O)OCC)[C@@H](O)[C@H]1C(NC(=O)C)C(CC)CC)/N)C
InChI=1S/C21H36N4O8/c1-6-13(7-2)17(23-11(4)26)16-15(9-14(18(16)28)19(29)31-8-3)24-20(22)25-21(30)33-10-32-12(5)27/h13-18,28H,6-10H2,1-5H3,(H,23,26)(H3,22,24,25,30)/t14-,15+,16+,17?,18+/m0/s1
BRBATHYJHIKGPD-BPENARPNSA-N
CSID:8381035, http://www.chemspider.com/Chemical-Structure.8381035.html (accessed 17:40, Apr 29, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.82 (Adapted Stein & Brown method) Melting Pt (deg C): 254.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-016 (Modified Grain method) Subcooled liquid VP: 3.07E-013 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): 443.8 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9137e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.353E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -22.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3194 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4944 (weeks-months) Biowin4 (Primary Survey Model) : 4.1524 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4060 Biowin6 (MITI Non-Linear Model): 0.0704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1569 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): 4.09E-011 Pa (3.07E-013 mm Hg) Log Koa (Koawin est ): 23.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+004 Octanol/air (Koa) model: 2.64E+010 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 = 68.8448 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.864 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 : 350.2 Log Koc: 2.544 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.717E+002 L/mol-sec Kb Half-Life at pH 8: 24.489 minutes Kb Half-Life at pH 7: 4.081 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 6.42E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.982E+021 hours (8.26E+019 days) Half-Life from Model Lake : 2.163E+022 hours (9.011E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.39e-011 3.73 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
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