Try beta.chemspider
- 3 of 3 defined stereocentres
(4S,5S)-5-[(1S)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butyn-1-yl]-4-(4-hydroxy-1-butyn-1-yl)-1,3-oxazolidin-2-one
O=C1O[C@H]([C@@H](O[Si](C)(C(C)(C)C)C)C#CC)[C@H](C#CCCO)N1
InChI=1S/C17H27NO4Si/c1-7-10-14(22-23(5,6)17(2,3)4)15-13(11-8-9-12-19)18-16(20)21-15/h13-15,19H,9,12H2,1-6H3,(H,18,20)/t13-,14-,15-/m0/s1
RNQVGPOPBTYAQK-KKUMJFAQSA-N
CSID:9454157, http://www.chemspider.com/Chemical-Structure.9454157.html (accessed 07:51, Jul 9, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.03 (Adapted Stein & Brown method) Melting Pt (deg C): 190.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-011 (Modified Grain method) Subcooled liquid VP: 4.94E-009 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): 19.14 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2581.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Alcohols Silanes (alkoxy) Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -11.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6412 Biowin2 (Non-Linear Model) : 0.2011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3545 (weeks-months) Biowin4 (Primary Survey Model) : 3.5305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0311 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1222 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): 6.59E-007 Pa (4.94E-009 mm Hg) Log Koa (Koawin est ): 14.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55 Octanol/air (Koa) model: 237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.9727 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.310 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3996 Log Koc: 3.602 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 = 1.631 (BCF = 42.76) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 2.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.969E+010 hours (1.654E+009 days) Half-Life from Model Lake : 4.33E+011 hours (1.804E+010 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 4.76e-005 2.62 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.31 8.1e+003 0 Persistence Time: 1.78e+003 hr
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