- 3 of 3 defined stereocentres
(6R,7R)-7-{[(2R)-2-Amino-2-phenylacetyl]amino}-8-oxo-3-{[(2H-1,2,3-triazol-4-ylmethyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)CSCc4nnnc4)C(=O)O
InChI=1S/C19H20N6O4S2/c20-13(10-4-2-1-3-5-10)16(26)22-14-17(27)25-15(19(28)29)11(8-31-18(14)25)7-30-9-12-6-21-24-23-12/h1-6,13-14,18H,7-9,20H2,(H,22,26)(H,28,29)(H,21,23,24)/t13-,14-,18-/m1/s1
YIRHZUDRWFEYJJ-HBUWYVDXSA-N
CSID:8564972, http://www.chemspider.com/Chemical-Structure.8564972.html (accessed 08:20, Apr 19, 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) = -1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 810.83 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-020 (Modified Grain method) Subcooled liquid VP: 1.65E-016 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): 604.4 log Kow used: -1.15 (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: Aliphatic Amines-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.228E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.15 (KowWin est) Log Kaw used: -21.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3032 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4841 (weeks-months) Biowin4 (Primary Survey Model) : 4.0279 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1123 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2794 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): 2.2E-014 Pa (1.65E-016 mm Hg) Log Koa (Koawin est ): 20.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+008 Octanol/air (Koa) model: 6.4E+007 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 = 169.5851 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.757 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 : 5.156E+004 Log Koc: 4.712 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: -1.15 (estimated) Volatilization from Water: Henry LC: 6.64E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.892E+020 hours (7.884E+018 days) Half-Life from Model Lake : 2.064E+021 hours (8.601E+019 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 1.59e-006 1.08 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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