7-{[Ammonio(phenyl)acetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
c1ccc(cc1)[C@@H](C(=N[C@@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)[O-])O)[NH3+]
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)
QYIYFLOTGYLRGG-UHFFFAOYSA-N
CSID:21234315, http://www.chemspider.com/Chemical-Structure.21234315.html (accessed 13:24, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.23 (Adapted Stein & Brown method) Melting Pt (deg C): 323.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-017 (Modified Grain method) Subcooled liquid VP: 6.5E-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): 1038 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2228e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Halides-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.305E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -18.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0258 Biowin2 (Non-Linear Model) : 0.8981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months) Biowin4 (Primary Survey Model) : 3.8556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0360 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3506 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): 8.67E-012 Pa (6.5E-014 mm Hg) Log Koa (Koawin est ): 19.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+005 Octanol/air (Koa) model: 9.4E+006 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 = 182.9318 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.702 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) 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 : 172.9 Log Koc: 2.238 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 = 0.500 (BCF = 3.162) log Kow used: 0.78 (estimated) Volatilization from Water: Henry LC: 3.85E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.917E+017 hours (1.215E+016 days) Half-Life from Model Lake : 3.182E+018 hours (1.326E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.85e-006 1.39 1000 Water 42.7 900 1000 Soil 57.2 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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