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9-Methyl-3-(3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CN1C2CCCC1C=C(C2)c3cccnc3
InChI=1S/C14H18N2/c1-16-13-5-2-6-14(16)9-12(8-13)11-4-3-7-15-10-11/h3-4,7-8,10,13-14H,2,5-6,9H2,1H3
APTUPAXCDMGCCK-UHFFFAOYSA-N
CSID:13468536, http://www.chemspider.com/Chemical-Structure.13468536.html (accessed 15:55, Apr 26, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.03 (Adapted Stein & Brown method) Melting Pt (deg C): 98.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000169 (Modified Grain method) Subcooled liquid VP: 0.000875 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): 2125 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -7.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2857 Biowin2 (Non-Linear Model) : 0.0199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months) Biowin4 (Primary Survey Model) : 3.2318 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0995 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5337 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): 0.117 Pa (0.000875 mm Hg) Log Koa (Koawin est ): 9.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-005 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000928 Mackay model : 0.00205 Octanol/air (Koa) model: 0.0928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.3880 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.638E+004 Log Koc: 4.421 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 = 1.326 (BCF = 21.21) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.286E+005 hours (1.786E+004 days) Half-Life from Model Lake : 4.675E+006 hours (1.948E+005 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.00719 0.263 1000 Water 18.8 900 1000 Soil 81 1.8e+003 1000 Sediment 0.196 8.1e+003 0 Persistence Time: 1.2e+003 hr
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