Try beta.chemspider
- 3 of 3 defined stereocentres
5-{(2R,3S)-3-[(1R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl]-4-oxo-2-azetidinyl}-2-pentyn-1-yl acetate
O=C1N[C@H](CCC#CCOC(=O)C)[C@H]1[C@H](O[Si](C(C)(C)C)(C)C)C
InChI=1S/C18H31NO4Si/c1-13(23-24(6,7)18(3,4)5)16-15(19-17(16)21)11-9-8-10-12-22-14(2)20/h13,15-16H,9,11-12H2,1-7H3,(H,19,21)/t13-,15-,16-/m1/s1
FLRVIGPOWKSLSF-FVQBIDKESA-N
CSID:9068849, http://www.chemspider.com/Chemical-Structure.9068849.html (accessed 14:27, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.85 (Adapted Stein & Brown method) Melting Pt (deg C): 185.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-008 (Modified Grain method) Subcooled liquid VP: 7.39E-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): 4.92 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 896.09 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 : 6.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.456E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -9.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7796 Biowin2 (Non-Linear Model) : 0.9542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2918 (weeks-months) Biowin4 (Primary Survey Model) : 3.6186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3237 Biowin6 (MITI Non-Linear Model): 0.0530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4602 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): 9.85E-005 Pa (7.39E-007 mm Hg) Log Koa (Koawin est ): 13.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 4.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.0192 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 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): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.598E+004 Log Koc: 4.204 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.637E+000 L/mol-sec Kb Half-Life at pH 8: 1.730 days Kb Half-Life at pH 7: 17.301 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.076 (BCF = 119.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 6.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.832E+008 hours (7.632E+006 days) Half-Life from Model Lake : 1.998E+009 hours (8.326E+007 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.000111 2.7 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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