Try beta.chemspider
- 4 of 4 defined stereocentres
(4S)-4-Isopropyl-3-[(2R,3R)-3-[(1S)-1-methoxyethyl]-2-methyl-5-(trimethylsilyl)-4-pentynoyl]-1,3-oxazolidin-2-one
O=C(N1C(=O)OC[C@@H]1C(C)C)[C@H](C)[C@H](C#C[Si](C)(C)C)[C@@H](OC)C
InChI=1S/C18H31NO4Si/c1-12(2)16-11-23-18(21)19(16)17(20)13(3)15(14(4)22-5)9-10-24(6,7)8/h12-16H,11H2,1-8H3/t13-,14+,15+,16-/m1/s1
QFRUMZIRDQMHHI-FXUDXRNXSA-N
CSID:8935874, http://www.chemspider.com/Chemical-Structure.8935874.html (accessed 14:32, Jun 29, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.79 (Adapted Stein & Brown method) Melting Pt (deg C): 187.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 1.567 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.473E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -6.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2319 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4092 (weeks-months) Biowin4 (Primary Survey Model) : 3.3279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5054 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8017 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): 7.87E-005 Pa (5.9E-007 mm Hg) Log Koa (Koawin est ): 10.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0381 Octanol/air (Koa) model: 0.0153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.579 Mackay model : 0.753 Octanol/air (Koa) model: 0.551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.2792 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.801 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): 0.666 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1750 Log Koc: 3.243 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 = 2.524 (BCF = 334.1) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 6.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.811E+005 hours (7544 days) Half-Life from Model Lake : 1.975E+006 hours (8.231E+004 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.0625 3.6 1000 Water 13.2 900 1000 Soil 81.9 1.8e+003 1000 Sediment 4.84 8.1e+003 0 Persistence Time: 1.47e+003 hr
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