Try beta.chemspider
- 2 of 2 defined stereocentres
(4S)-4-Benzyl-3-[(2S)-2-methyl-6-(trimethylsilyl)-5-hexynoyl]-1,3-oxazolidin-2-one
O=C1OC[C@@H](N1C(=O)[C@@H](C)CCC#C[Si](C)(C)C)Cc2ccccc2
InChI=1S/C20H27NO3Si/c1-16(10-8-9-13-25(2,3)4)19(22)21-18(15-24-20(21)23)14-17-11-6-5-7-12-17/h5-7,11-12,16,18H,8,10,14-15H2,1-4H3/t16-,18-/m0/s1
LETWSMSIGMNLOH-WMZOPIPTSA-N
CSID:9477760, http://www.chemspider.com/Chemical-Structure.9477760.html (accessed 02:21, Jul 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.46 (Adapted Stein & Brown method) Melting Pt (deg C): 209.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-010 (Modified Grain method) Subcooled liquid VP: 4.02E-008 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): 0.1345 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00097543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.546E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -6.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7601 Biowin2 (Non-Linear Model) : 0.5764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3562 (weeks-months) Biowin4 (Primary Survey Model) : 3.2683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2841 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0574 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): 5.36E-006 Pa (4.02E-008 mm Hg) Log Koa (Koawin est ): 11.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.56 Octanol/air (Koa) model: 0.0863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3226 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.413E+004 Log Koc: 4.925 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 = 3.464 (BCF = 2909) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 1.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.185E+004 hours (2577 days) Half-Life from Model Lake : 6.749E+005 hours (2.812E+004 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0897 4.64 1000 Water 7.54 900 1000 Soil 51.9 1.8e+003 1000 Sediment 40.5 8.1e+003 0 Persistence Time: 1.93e+003 hr
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