- 3 of 3 defined stereocentres
(3-endo)-3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC3c4ccccc4CCc5c3cccc5
InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+
ZWPODSUQWXAZNC-PMOLBWCYSA-N
CSID:16735768, http://www.chemspider.com/Chemical-Structure.16735768.html (accessed 14:42, Mar 29, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.58 (Adapted Stein & Brown method) Melting Pt (deg C): 167.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-008 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.1962 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines 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]: 1.266E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1455 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0491 (months ) Biowin4 (Primary Survey Model) : 2.9318 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3021 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9112 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): 0.000221 Pa (1.66E-006 mm Hg) Log Koa (Koawin est ): 12.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 0.931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.329 Mackay model : 0.52 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.5343 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.333E+005 Log Koc: 5.523 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 = 3.354 (BCF = 2262) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.91E+005 hours (3.712E+004 days) Half-Life from Model Lake : 9.72E+006 hours (4.05E+005 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00598 2.83 1000 Water 5.26 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 28.5 1.3e+004 0 Persistence Time: 3.66e+003 hr
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