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- 1 of 4 defined stereocentres
1-[(9S)-9-Acetoxybicyclo[3.3.1]non-2-yl]piperidinium
CC(=O)O[C@H]1C2CCCC1C(CC2)[NH+]3CCCCC3
InChI=1S/C16H27NO2/c1-12(18)19-16-13-6-5-7-14(16)15(9-8-13)17-10-3-2-4-11-17/h13-16H,2-11H2,1H3/p+1/t13?,14?,15?,16-/m0/s1
KSJDJOYKEJTGAN-AUSYRVNMSA-O
CSID:17460724, http://www.chemspider.com/Chemical-Structure.17460724.html (accessed 05:18, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.39 (Adapted Stein & Brown method) Melting Pt (deg C): 101.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-005 (Modified Grain method) Subcooled liquid VP: 0.000277 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): 74.64 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 294.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.311E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -5.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5901 Biowin2 (Non-Linear Model) : 0.7496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4981 (weeks-months) Biowin4 (Primary Survey Model) : 3.4058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4289 Biowin6 (MITI Non-Linear Model): 0.1594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1888 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): 0.0369 Pa (0.000277 mm Hg) Log Koa (Koawin est ): 9.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E-005 Octanol/air (Koa) model: 0.000366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00293 Mackay model : 0.00646 Octanol/air (Koa) model: 0.0284 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9265 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1461 Log Koc: 3.165 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.386 (BCF = 243.3) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.68E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5679 hours (236.6 days) Half-Life from Model Lake : 6.209E+004 hours (2587 days) Removal In Wastewater Treatment: Total removal: 30.53 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0746 1.86 1000 Water 16.7 900 1000 Soil 79.2 1.8e+003 1000 Sediment 4.03 8.1e+003 0 Persistence Time: 1.12e+003 hr
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