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- 2 of 2 defined stereocentres
O-[(2-Methyl-2-propanyl)(diphenyl)silyl]-L-threonine
O=C(O)[C@@H](N)[C@H](O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)C
InChI=1S/C20H27NO3Si/c1-15(18(21)19(22)23)24-25(20(2,3)4,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18H,21H2,1-4H3,(H,22,23)/t15-,18+/m1/s1
VWWPJZHACDRSFD-QAPCUYQASA-N
CSID:9156390, http://www.chemspider.com/Chemical-Structure.9156390.html (accessed 03:18, Jul 8, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.94 (Adapted Stein & Brown method) Melting Pt (deg C): 311.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-012 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 0.5895 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Silanes (alkoxy)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.633E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -9.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8761 Biowin2 (Non-Linear Model) : 0.8263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6300 (weeks-months) Biowin4 (Primary Survey Model) : 3.6171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0870 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3020 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): 7.13E-007 Pa (5.35E-009 mm Hg) Log Koa (Koawin est ): 12.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21 Octanol/air (Koa) model: 0.264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2884 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.293E+004 Log Koc: 4.968 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 = 0.500 (BCF = 3.162) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 3.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.861E+008 hours (1.192E+007 days) Half-Life from Model Lake : 3.121E+009 hours (1.3E+008 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.0129 4.48 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.47e+003 hr
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