Try beta.chemspider
- 1 of 1 defined stereocentres
1-(4-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}-1-piperazinyl)-2-(2-thienyl)-1,2-ethanedione
c1cc(sc1)C(=O)C(=O)N2CCN(CC2)c3ccc(cc3F)N4C[C@@H](OC4=O)Cn5ccnn5
InChI=1S/C22H21FN6O4S/c23-17-12-15(29-14-16(33-22(29)32)13-28-6-5-24-25-28)3-4-18(17)26-7-9-27(10-8-26)21(31)20(30)19-2-1-11-34-19/h1-6,11-12,16H,7-10,13-14H2/t16-/m0/s1
CMFNRPDJXUCILI-INIZCTEOSA-N
CSID:17283466, http://www.chemspider.com/Chemical-Structure.17283466.html (accessed 12:44, May 21, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.45 (Adapted Stein & Brown method) Melting Pt (deg C): 288.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-015 (Modified Grain method) Subcooled liquid VP: 1.78E-012 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): 9.634 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 194.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.423E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -16.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2087 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3658 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4873 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1047 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): 2.37E-010 Pa (1.78E-012 mm Hg) Log Koa (Koawin est ): 18.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+004 Octanol/air (Koa) model: 2E+006 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 = 96.1328 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.335 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 : 3.707E+004 Log Koc: 4.569 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 = 1.076 (BCF = 11.93) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 6.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.096E+015 hours (8.731E+013 days) Half-Life from Model Lake : 2.286E+016 hours (9.525E+014 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 2.2e-006 2.67 1000 Water 15.8 4.32e+003 1000 Soil 84.1 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 3.99e+003 hr
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