- 3 of 3 defined stereocentres
Benzyl (2S,5R,6S)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CC(=O)O[C@@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OCc3ccccc3
InChI=1S/C17H19NO5S/c1-10(19)23-12-14(20)18-13(17(2,3)24-15(12)18)16(21)22-9-11-7-5-4-6-8-11/h4-8,12-13,15H,9H2,1-3H3/t12-,13-,15+/m0/s1
FKUBXZHOKHFPDU-KCQAQPDRSA-N
CSID:166029, http://www.chemspider.com/Chemical-Structure.166029.html (accessed 12:55, Sep 27, 2023)
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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.41 (Adapted Stein & Brown method) Melting Pt (deg C): 171.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 6.39E-007 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): 33.86 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 482.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.620E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -9.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0839 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4631 (weeks-months) Biowin4 (Primary Survey Model) : 3.8584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5783 Biowin6 (MITI Non-Linear Model): 0.2248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1090 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): 8.52E-005 Pa (6.39E-007 mm Hg) Log Koa (Koawin est ): 12.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 0.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.56 Mackay model : 0.738 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5183 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 910.7 Log Koc: 2.959 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.914E-003 L/mol-sec Kb Half-Life at pH 8: 7.536 years Kb Half-Life at pH 7: 75.364 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.343 (BCF = 22.04) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.836E+008 hours (7.651E+006 days) Half-Life from Model Lake : 2.003E+009 hours (8.347E+007 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.000126 4.24 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
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