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8-Methyl-8-azabicyclo[3.2.1]oct-2-yl cyclobutyl(hydroxy)phenylacetate
CN1C2CCC1C(CC2)OC(=O)C(c3ccccc3)(C4CCC4)O
InChI=1S/C20H27NO3/c1-21-16-10-12-17(21)18(13-11-16)24-19(22)20(23,15-8-5-9-15)14-6-3-2-4-7-14/h2-4,6-7,15-18,23H,5,8-13H2,1H3
JQQGTACLWAUYDA-UHFFFAOYSA-N
CSID:2311290, http://www.chemspider.com/Chemical-Structure.2311290.html (accessed 14:16, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.12 (Adapted Stein & Brown method) Melting Pt (deg C): 160.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-009 (Modified Grain method) Subcooled liquid VP: 5.8E-008 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): 275.6 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 551.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.665E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5038 Biowin2 (Non-Linear Model) : 0.5654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1664 (months ) Biowin4 (Primary Survey Model) : 3.1648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2879 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4220 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 10.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 0.00406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.2798 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3910 Log Koc: 3.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.829E-005 L/mol-sec Kb Half-Life at pH 8: 776.232 years Kb Half-Life at pH 7: 7762.325 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.539 (BCF = 34.59) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.856E+005 hours (3.69E+004 days) Half-Life from Model Lake : 9.661E+006 hours (4.025E+005 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.0535 4.26 1000 Water 13.5 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.274 1.3e+004 0 Persistence Time: 2e+003 hr
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