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5-[(Phenylselanyl)methyl]-3-(3-thienyl)-1,3-oxazolidin-2-one
O=C2OC(CN2c1ccsc1)C[Se]c3ccccc3
InChI=1S/C14H13NO2SSe/c16-14-15(11-6-7-18-9-11)8-12(17-14)10-19-13-4-2-1-3-5-13/h1-7,9,12H,8,10H2
USTBQSFGMHBHRQ-UHFFFAOYSA-N
CSID:8911051, http://www.chemspider.com/Chemical-Structure.8911051.html (accessed 21:38, Aug 8, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.46 (Adapted Stein & Brown method) Melting Pt (deg C): 187.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-009 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 0.8093 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.383E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -7.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7941 Biowin2 (Non-Linear Model) : 0.7337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4269 (weeks-months) Biowin4 (Primary Survey Model) : 3.5582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1904 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2363 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): 5.37E-005 Pa (4.03E-007 mm Hg) Log Koa (Koawin est ): 12.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0558 Octanol/air (Koa) model: 0.611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.1280 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4533 Log Koc: 3.656 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 = 2.865 (BCF = 733.6) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 4.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.57E+006 hours (1.071E+005 days) Half-Life from Model Lake : 2.804E+007 hours (1.168E+006 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.00899 1.7 1000 Water 10.3 900 1000 Soil 79.3 1.8e+003 1000 Sediment 10.4 8.1e+003 0 Persistence Time: 1.86e+003 hr
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