- 1 of 1 defined stereocentres
[(Z)-Amino{4-[(5R)-2-oxo-5-{[4-(2-oxo-2-propoxyethyl)-1-piperazinyl]methyl}-1,3-oxazolidin-3-yl]phenyl}methylene]carbamic acid
O=C2O[C@@H](CN2c1ccc(C(=N\C(=O)O)\N)cc1)CN3CCN(CC(=O)OCCC)CC3
InChI=1S/C21H29N5O6/c1-2-11-31-18(27)14-25-9-7-24(8-10-25)12-17-13-26(21(30)32-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)/t17-/m1/s1
FVKDKMMIWAKRHS-QGZVFWFLSA-N
CSID:7853098, http://www.chemspider.com/Chemical-Structure.7853098.html (accessed 07:37, Apr 19, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.18 (Adapted Stein & Brown method) Melting Pt (deg C): 270.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-014 (Modified Grain method) Subcooled liquid VP: 1.72E-011 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): 555.1 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1471e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.628E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -19.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3777 Biowin2 (Non-Linear Model) : 0.0628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7942 (months ) Biowin4 (Primary Survey Model) : 3.0487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1465 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0597 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): 2.29E-009 Pa (1.72E-011 mm Hg) Log Koa (Koawin est ): 20.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+003 Octanol/air (Koa) model: 9.4E+007 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 = 242.2135 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 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 : 850.9 Log Koc: 2.930 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: 0.98 (estimated) Volatilization from Water: Henry LC: 6.1E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+018 hours (8.46E+016 days) Half-Life from Model Lake : 2.215E+019 hours (9.229E+017 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.36e-010 1.06 1000 Water 43.5 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.28e+003 hr
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