Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4S)-4-Isobutyl-3-[(triisopropylsilyl)oxy]-2-azetidinone
O=C1N[C@@H](CC(C)C)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChI=1S/C16H33NO2Si/c1-10(2)9-14-15(16(18)17-14)19-20(11(3)4,12(5)6)13(7)8/h10-15H,9H2,1-8H3,(H,17,18)/t14-,15+/m0/s1
HMAYMAGIBRRASM-LSDHHAIUSA-N
CSID:9034826, http://www.chemspider.com/Chemical-Structure.9034826.html (accessed 01:42, Jul 4, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.67 (Adapted Stein & Brown method) Melting Pt (deg C): 132.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-006 (Modified Grain method) Subcooled liquid VP: 3.22E-005 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): 1.268 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 412.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.361E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -4.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8151 Biowin2 (Non-Linear Model) : 0.8095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4830 (weeks-months) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1774 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9269 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): 0.00429 Pa (3.22E-005 mm Hg) Log Koa (Koawin est ): 9.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000699 Octanol/air (Koa) model: 0.000982 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0246 Mackay model : 0.0529 Octanol/air (Koa) model: 0.0728 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7797 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.170 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.461E+004 Log Koc: 4.539 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 = 2.896 (BCF = 787.6) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 2.86E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3545 hours (147.7 days) Half-Life from Model Lake : 3.882E+004 hours (1617 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.245 8.34 1000 Water 13.6 900 1000 Soil 71.2 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.32e+003 hr
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