- Double-bond stereo
- 2 of 2 defined stereocentres
(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(1,3-dithiolan-2-yl)-8-oxo-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(=N\OC)\c3nc(sc3)N)C4SCCS4)C(=O)O
InChI=1S/C16H17N5O5S4/c1-26-20-8(7-5-30-16(17)18-7)11(22)19-9-12(23)21-10(14(24)25)6(4-29-13(9)21)15-27-2-3-28-15/h5,9,13,15H,2-4H2,1H3,(H2,17,18)(H,19,22)(H,24,25)/b20-8+/t9-,13-/m1/s1
UDPJEIZHHUILLO-ZKVSINDASA-N
CSID:7851301, http://www.chemspider.com/Chemical-Structure.7851301.html (accessed 06:58, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 761.06 (Adapted Stein & Brown method) Melting Pt (deg C): 334.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-018 (Modified Grain method) Subcooled liquid VP: 3.77E-015 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): 21.53 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0635e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.457E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -23.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7747 Biowin2 (Non-Linear Model) : 0.5508 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2429 (months ) Biowin4 (Primary Survey Model) : 3.8323 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3565 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8074 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): 5.03E-013 Pa (3.77E-015 mm Hg) Log Koa (Koawin est ): 25.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E+006 Octanol/air (Koa) model: 6.98E+012 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 = 209.3952 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 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 : 5840 Log Koc: 3.766 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: 1.88 (estimated) Volatilization from Water: Henry LC: 6.52E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.983E+022 hours (8.262E+020 days) Half-Life from Model Lake : 2.163E+023 hours (9.013E+021 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 3.36e-010 0.922 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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