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9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
c1ccc(cc1)CN2C3CC(=O)CC2COC3
InChI=1S/C14H17NO2/c16-14-6-12-9-17-10-13(7-14)15(12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
QNGMGMDGAYWQHD-UHFFFAOYSA-N
CSID:13254076, http://www.chemspider.com/Chemical-Structure.13254076.html (accessed 13:59, Jun 16, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.50 (Adapted Stein & Brown method) Melting Pt (deg C): 115.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-005 (Modified Grain method) Subcooled liquid VP: 0.000151 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): 5.341e+004 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -9.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2197 Biowin2 (Non-Linear Model) : 0.0101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4241 (weeks-months) Biowin4 (Primary Survey Model) : 3.1990 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1476 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5554 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): 0.0201 Pa (0.000151 mm Hg) Log Koa (Koawin est ): 10.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000149 Octanol/air (Koa) model: 0.00586 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00535 Mackay model : 0.0118 Octanol/air (Koa) model: 0.319 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 527.8168 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.591 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.6 Log Koc: 2.166 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: 0.89 (estimated) Volatilization from Water: Henry LC: 7.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.119E+008 hours (4.661E+006 days) Half-Life from Model Lake : 1.22E+009 hours (5.085E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000105 0.486 1000 Water 41.8 900 1000 Soil 58.1 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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