Try beta.chemspider
- 4 of 4 defined stereocentres
(4S,5R,6S)-3-(7-{[1-(2-Amino-2-oxoethyl)-3-pyridiniumyl]carbonyl}imidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1c3cn4cnc(c4s3)C(=O)c5ccc[n+](c5)CC(=O)N)C(=O)[O-])[C@@H](C)O
InChI=1S/C23H21N5O6S/c1-10-15(19(23(33)34)28-18(10)16(11(2)29)21(28)32)13-7-27-9-25-17(22(27)35-13)20(31)12-4-3-5-26(6-12)8-14(24)30/h3-7,9-11,16,18,29H,8H2,1-2H3,(H2-,24,30,33,34)/t10-,11+,16+,18+/m0/s1
LZKPUSJSJVEXAW-WDXSGGTDSA-N
CSID:8475794, http://www.chemspider.com/Chemical-Structure.8475794.html (accessed 04:22, Apr 30, 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) = -0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 831.07 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-025 (Modified Grain method) Subcooled liquid VP: 4.7E-021 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): 85.56 log Kow used: -0.43 (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: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.002E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.43 (KowWin est) Log Kaw used: -29.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1697 Biowin2 (Non-Linear Model) : 0.9339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months) Biowin4 (Primary Survey Model) : 4.0350 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0345 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1253 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): 6.27E-019 Pa (4.7E-021 mm Hg) Log Koa (Koawin est ): 29.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79E+012 Octanol/air (Koa) model: 3.93E+016 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 = 115.5737 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.111 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 82.41 Log Koc: 1.916 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: -0.43 (estimated) Volatilization from Water: Henry LC: 5.68E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.297E+028 hours (9.57E+026 days) Half-Life from Model Lake : 2.506E+029 hours (1.044E+028 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.78e-010 0.156 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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