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- Double-bond stereo
- 1 of 1 defined stereocentres
Trimethylsilyl N-[(Z)-(2-oxo-1(2H)-naphthalenylidene)methyl]-L-leucinate
O=C(O[Si](C)(C)C)[C@@H](N\C=C1\c2ccccc2\C=C/C1=O)CC(C)C
InChI=1S/C20H27NO3Si/c1-14(2)12-18(20(23)24-25(3,4)5)21-13-17-16-9-7-6-8-15(16)10-11-19(17)22/h6-11,13-14,18,21H,12H2,1-5H3/b17-13-/t18-/m0/s1
PVSMVXUMXIUQPA-FDWYHIAWSA-N
CSID:9221712, http://www.chemspider.com/Chemical-Structure.9221712.html (accessed 03:19, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.76 (Adapted Stein & Brown method) Melting Pt (deg C): 157.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-008 (Modified Grain method) Subcooled liquid VP: 2.06E-006 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): 9.158 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.628E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -8.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7380 Biowin2 (Non-Linear Model) : 0.1960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4110 (weeks-months) Biowin4 (Primary Survey Model) : 3.3530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1989 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6844 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): 0.000275 Pa (2.06E-006 mm Hg) Log Koa (Koawin est ): 12.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0109 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.283 Mackay model : 0.466 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.7145 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 Hrs Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.357E+004 Log Koc: 4.133 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 = 2.720 (BCF = 524.4) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.75E+006 hours (2.813E+005 days) Half-Life from Model Lake : 7.364E+007 hours (3.068E+006 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.00164 1.77 1000 Water 10.3 900 1000 Soil 83 1.8e+003 1000 Sediment 6.72 8.1e+003 0 Persistence Time: 1.94e+003 hr
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