Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,6S)-6-(2-Methyl-2-propanyl)-2-[(trimethylsilyl)ethynyl]-1,2,3,6-tetrahydropyridine
C(#C[Si](C)(C)C)[C@@H]1N[C@@H](\C=C/C1)C(C)(C)C
InChI=1S/C14H25NSi/c1-14(2,3)13-9-7-8-12(15-13)10-11-16(4,5)6/h7,9,12-13,15H,8H2,1-6H3/t12-,13+/m1/s1
BGHBTEQXTIKYEZ-OLZOCXBDSA-N
CSID:9217878, http://www.chemspider.com/Chemical-Structure.9217878.html (accessed 06:49, Jun 13, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.56 (Adapted Stein & Brown method) Melting Pt (deg C): 90.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000936 (Modified Grain method) Subcooled liquid VP: 0.00397 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): 21.62 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.341E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -3.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6054 Biowin2 (Non-Linear Model) : 0.2793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4912 (weeks-months) Biowin4 (Primary Survey Model) : 3.3979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1720 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0136 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): 0.529 Pa (0.00397 mm Hg) Log Koa (Koawin est ): 7.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E-006 Octanol/air (Koa) model: 2.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000205 Mackay model : 0.000453 Octanol/air (Koa) model: 0.00191 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.8828 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.003000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.000329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.565E+004 Log Koc: 4.195 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 = 3.021 (BCF = 1050) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 1.7E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 54.41 hours (2.267 days) Half-Life from Model Lake : 722.2 hours (30.09 days) Removal In Wastewater Treatment: Total removal: 71.71 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.84 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0271 0.676 1000 Water 12.5 900 1000 Soil 67.8 1.8e+003 1000 Sediment 19.7 8.1e+003 0 Persistence Time: 1.28e+003 hr
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