Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (3S,6S,9S)-9-acetamido-6-[6-(hydroxyamino)-6-oxohexyl]-5,8-dioxo-4,7-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3-carboxylate
CC(=O)N[C@H]1Cc2cccc(c2)C[C@H](NC(=O)[C@@H](NC1=O)CCCCCC(=O)NO)C(=O)OC
InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
MEJRAHCJERXHEQ-FHWLQOOXSA-N
CSID:17348005, http://www.chemspider.com/Chemical-Structure.17348005.html (accessed 14:11, May 6, 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) = -0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 864.40 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-026 (Modified Grain method) Subcooled liquid VP: 3.64E-022 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): 329 log Kow used: -0.96 (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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.96 (KowWin est) Log Kaw used: -24.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4347 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9740 (months ) Biowin4 (Primary Survey Model) : 3.8684 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2248 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2318 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): 4.85E-020 Pa (3.64E-022 mm Hg) Log Koa (Koawin est ): 23.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.18E+013 Octanol/air (Koa) model: 1.23E+011 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 = 69.5068 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.847 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.861E+005 Log Koc: 5.947 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.96 (estimated) Volatilization from Water: Henry LC: 5.35E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.389E+023 hours (9.954E+021 days) Half-Life from Model Lake : 2.606E+024 hours (1.086E+023 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 0.000483 3.69 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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