- 2 of 2 defined stereocentres
Ethyl {(6R,7R)-3-ethyl-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl}carbonyl carbonate
O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)Cn3nnnc3)CC)C(=O)OC(=O)OCC
InChI=1S/C15H18N6O6S/c1-3-8-6-28-13-10(17-9(22)5-20-7-16-18-19-20)12(23)21(13)11(8)14(24)27-15(25)26-4-2/h7,10,13H,3-6H2,1-2H3,(H,17,22)/t10-,13-/m1/s1
KAXJJGWDZMTYJR-ZWNOBZJWSA-N
CSID:8652067, http://www.chemspider.com/Chemical-Structure.8652067.html (accessed 01:51, Mar 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) = -2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.92 (Adapted Stein & Brown method) Melting Pt (deg C): 257.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-013 (Modified Grain method) Subcooled liquid VP: 8.88E-011 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): 1.439e+004 log Kow used: -2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.532E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.40 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9725 Biowin2 (Non-Linear Model) : 0.9285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1838 (months ) Biowin4 (Primary Survey Model) : 3.6665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0537 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5174 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): 1.18E-008 Pa (8.88E-011 mm Hg) Log Koa (Koawin est ): 9.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 253 Octanol/air (Koa) model: 0.00199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9522 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 2416 Log Koc: 3.383 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.252E+002 L/mol-sec Kb Half-Life at pH 8: 51.291 minutes Kb Half-Life at pH 7: 8.549 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.40 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.884E+010 hours (4.118E+009 days) Half-Life from Model Lake : 1.078E+012 hours (4.493E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0024 1.38 1000 Water 49.7 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 1.15e+003 hr
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