- 1 of 1 defined stereocentres
Trimethylsilyl L-prolinate
O=C(O[Si](C)(C)C)[C@H]1NCCC1
InChI=1S/C8H17NO2Si/c1-12(2,3)11-8(10)7-5-4-6-9-7/h7,9H,4-6H2,1-3H3/t7-/m0/s1
ZHHOUXSQMHJPRA-ZETCQYMHSA-N
CSID:9227540, http://www.chemspider.com/Chemical-Structure.9227540.html (accessed 18:39, Mar 28, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.61 (Adapted Stein & Brown method) Melting Pt (deg C): 37.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.061 (Modified Grain method) Subcooled liquid VP: 0.0791 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): 1.14e+004 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6028e+005 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 : 1.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.319E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -3.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8122 Biowin2 (Non-Linear Model) : 0.8113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8097 (weeks ) Biowin4 (Primary Survey Model) : 3.6208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2610 Biowin6 (MITI Non-Linear Model): 0.0739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4541 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): 10.5 Pa (0.0791 mm Hg) Log Koa (Koawin est ): 5.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E-007 Octanol/air (Koa) model: 4.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.03E-005 Mackay model : 2.28E-005 Octanol/air (Koa) model: 3.64E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4981 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.1 Log Koc: 2.094 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 = 0.793 (BCF = 6.208) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 1.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 71.08 hours (2.962 days) Half-Life from Model Lake : 890.1 hours (37.09 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 percent Total to Air: 0.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.43 3.36 1000 Water 32.6 360 1000 Soil 66.9 720 1000 Sediment 0.108 3.24e+003 0 Persistence Time: 395 hr
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