Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,5S)-4,5-Diphenyl-1,3-oxazolidin-2-one
O=C2N[C@@H](c1ccccc1)[C@@H](O2)c3ccccc3
InChI=1S/C15H13NO2/c17-15-16-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10,13-14H,(H,16,17)/t13-,14-/m0/s1
LTENIVFVXMCOQI-KBPBESRZSA-N
CSID:10531237, http://www.chemspider.com/Chemical-Structure.10531237.html (accessed 07:14, Jun 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.43 (Adapted Stein & Brown method) Melting Pt (deg C): 148.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-007 (Modified Grain method) Subcooled liquid VP: 6.13E-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): 59.62 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.795E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -7.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9694 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6677 (weeks-months) Biowin4 (Primary Survey Model) : 3.7059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0195 Biowin6 (MITI Non-Linear Model): 0.0965 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3843 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): 0.000817 Pa (6.13E-006 mm Hg) Log Koa (Koawin est ): 11.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00367 Octanol/air (Koa) model: 0.031 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.712 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7360 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.501E+004 Log Koc: 4.177 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 = 1.696 (BCF = 49.68) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 2.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.623E+006 hours (1.509E+005 days) Half-Life from Model Lake : 3.952E+007 hours (1.647E+006 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.00218 8.35 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.365 8.1e+003 0 Persistence Time: 1.79e+003 hr
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