Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
O=C(O)\C1=C(/Cl)CC[C@H]3N1C(=O)[C@H]3NC(=O)C(=N\O)\c2nc(sc2)N
InChI=1S/C13H12ClN5O5S/c14-4-1-2-6-8(11(21)19(6)9(4)12(22)23)17-10(20)7(18-24)5-3-25-13(15)16-5/h3,6,8,24H,1-2H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t6-,8+/m1/s1
FIWZSPHSVMRFPH-NPBNKCFNSA-N
CSID:7852619, http://www.chemspider.com/Chemical-Structure.7852619.html (accessed 08:25, Apr 26, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.49 (Adapted Stein & Brown method) Melting Pt (deg C): 298.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-019 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 939.1 log Kow used: 0.70 (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 Aromatic Amines-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.551E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -22.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7117 Biowin2 (Non-Linear Model) : 0.4493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2947 (weeks-months) Biowin4 (Primary Survey Model) : 3.8786 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0852 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6619 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): 4.27E-014 Pa (3.2E-016 mm Hg) Log Koa (Koawin est ): 23.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E+007 Octanol/air (Koa) model: 4.57E+010 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 = 46.2331 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.776 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.951950 E-17 cm3/molecule-sec Half-Life = 0.587 Days (at 7E11 mol/cm3) Half-Life = 14.091 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 : 166.5 Log Koc: 2.221 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: 0.70 (estimated) Volatilization from Water: Henry LC: 6.58E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.748E+021 hours (7.282E+019 days) Half-Life from Model Lake : 1.907E+022 hours (7.944E+020 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.49e-008 3.98 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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