Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,5R)-5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one
O=C1O[C@@H](CO[Si](C)(C(C)(C)C)C)[C@@H](N1)c2ccc(OC)cc2
InChI=1S/C17H27NO4Si/c1-17(2,3)23(5,6)21-11-14-15(18-16(19)22-14)12-7-9-13(20-4)10-8-12/h7-10,14-15H,11H2,1-6H3,(H,18,19)/t14-,15-/m0/s1
VTROYFSCAGQIDZ-GJZGRUSLSA-N
CSID:8911027, http://www.chemspider.com/Chemical-Structure.8911027.html (accessed 12:34, Jul 3, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.34 (Adapted Stein & Brown method) Melting Pt (deg C): 160.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-008 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 1.428 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.373E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -8.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6144 Biowin2 (Non-Linear Model) : 0.4380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1364 (months ) Biowin4 (Primary Survey Model) : 3.4781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0149 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0808 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): 0.000252 Pa (1.89E-006 mm Hg) Log Koa (Koawin est ): 12.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0119 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.301 Mackay model : 0.488 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6860 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.225 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.07E+004 Log Koc: 4.487 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 = 2.647 (BCF = 444.1) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.605E+006 hours (3.585E+005 days) Half-Life from Model Lake : 9.387E+007 hours (3.911E+006 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000857 4.45 1000 Water 8.01 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.56 1.3e+004 0 Persistence Time: 3.01e+003 hr
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