- 2 of 2 defined stereocentres
(4S,5R)-4-Isobutyl-5-phenyl-3-[3-(1-piperidinyl)propyl]-1,3-oxazolidin-2-one
CC(C)C[C@H]1[C@H](OC(=O)N1CCCN2CCCCC2)c3ccccc3
InChI=1S/C21H32N2O2/c1-17(2)16-19-20(18-10-5-3-6-11-18)25-21(24)23(19)15-9-14-22-12-7-4-8-13-22/h3,5-6,10-11,17,19-20H,4,7-9,12-16H2,1-2H3/t19-,20+/m0/s1
AXRKILQEHPABMB-VQTJNVASSA-N
CSID:113973, http://www.chemspider.com/Chemical-Structure.113973.html (accessed 15:18, Mar 29, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.86 (Adapted Stein & Brown method) Melting Pt (deg C): 178.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-009 (Modified Grain method) Subcooled liquid VP: 2.96E-007 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): 2.221 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.523E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -9.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5859 Biowin2 (Non-Linear Model) : 0.2146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1584 (months ) Biowin4 (Primary Survey Model) : 3.2612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1508 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2463 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): 3.95E-005 Pa (2.96E-007 mm Hg) Log Koa (Koawin est ): 14.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.076 Octanol/air (Koa) model: 56.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.733 Mackay model : 0.859 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1987 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.734E+005 Log Koc: 5.437 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 = 3.345 (BCF = 2215) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.719E+007 hours (2.383E+006 days) Half-Life from Model Lake : 6.239E+008 hours (2.6E+007 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.000309 1.77 1000 Water 5.14 1.44e+003 1000 Soil 68.1 2.88e+003 1000 Sediment 26.7 1.3e+004 0 Persistence Time: 3.83e+003 hr
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