Try beta.chemspider
- 1 of 1 defined stereocentres
(5R)-3-Isopropyl-5-[(1-naphthyloxy)methyl]-1,3-oxazolidin-2-one
O=C3O[C@@H](COc2c1ccccc1ccc2)CN3C(C)C
InChI=1S/C17H19NO3/c1-12(2)18-10-14(21-17(18)19)11-20-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3/t14-/m1/s1
NFYJEFQNQKQGSK-CQSZACIVSA-N
CSID:5302990, http://www.chemspider.com/Chemical-Structure.5302990.html (accessed 16:38, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.25 (Adapted Stein & Brown method) Melting Pt (deg C): 158.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-008 (Modified Grain method) Subcooled liquid VP: 1.51E-006 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): 5.767 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.277E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -8.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8232 Biowin2 (Non-Linear Model) : 0.9015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4638 (weeks-months) Biowin4 (Primary Survey Model) : 3.7068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1043 Biowin6 (MITI Non-Linear Model): 0.0658 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0335 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): 0.000201 Pa (1.51E-006 mm Hg) Log Koa (Koawin est ): 12.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0149 Octanol/air (Koa) model: 0.723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.35 Mackay model : 0.544 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.1231 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.267E+004 Log Koc: 4.103 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 = 2.377 (BCF = 238.4) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 8.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+007 hours (4.959E+005 days) Half-Life from Model Lake : 1.298E+008 hours (5.41E+006 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.000976 1.07 1000 Water 11.1 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.61 8.1e+003 0 Persistence Time: 1.86e+003 hr
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