Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (4S,5R)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-(2-methyl-2-propen-1-yl)-L-prolinate
O=C(OC)[C@H]1N[C@H](C\C(=C)C)[C@@H](O[Si](C(C)(C)C)(C)C)C1
InChI=1S/C16H31NO3Si/c1-11(2)9-12-14(10-13(17-12)15(18)19-6)20-21(7,8)16(3,4)5/h12-14,17H,1,9-10H2,2-8H3/t12-,13+,14+/m1/s1
VYWRCINUZBRFSJ-RDBSUJKOSA-N
CSID:9601868, http://www.chemspider.com/Chemical-Structure.9601868.html (accessed 01:41, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.80 (Adapted Stein & Brown method) Melting Pt (deg C): 110.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-005 (Modified Grain method) Subcooled liquid VP: 0.000256 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): 23.38 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4058.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.581E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -4.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7424 Biowin2 (Non-Linear Model) : 0.8832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4589 (weeks-months) Biowin4 (Primary Survey Model) : 3.5142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3458 Biowin6 (MITI Non-Linear Model): 0.0295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1713 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): 0.0341 Pa (0.000256 mm Hg) Log Koa (Koawin est ): 8.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E-005 Octanol/air (Koa) model: 0.00013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00316 Mackay model : 0.00698 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.9382 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.272E+004 Log Koc: 4.104 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec Kb Half-Life at pH 8: 11.877 years Kb Half-Life at pH 7: 118.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.590 (BCF = 389.1) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 8.62E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1204 hours (50.19 days) Half-Life from Model Lake : 1.329E+004 hours (553.7 days) Removal In Wastewater Treatment: Total removal: 43.67 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0655 1.58 1000 Water 16.2 900 1000 Soil 76.6 1.8e+003 1000 Sediment 7.17 8.1e+003 0 Persistence Time: 1.13e+003 hr
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