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- 2 of 2 defined stereocentres
(1R,5S)-8-Benzyl-8-azabicyclo[3.2.1]octan-3-one
O=C2C[C@@H]3N(Cc1ccccc1)[C@H](C2)CC3
InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+
RSUHKGOVXMXCND-BETUJISGSA-N
CSID:9358597, http://www.chemspider.com/Chemical-Structure.9358597.html (accessed 16:32, May 21, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.05 (Adapted Stein & Brown method) Melting Pt (deg C): 102.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-005 (Modified Grain method) Subcooled liquid VP: 0.00037 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): 5493 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.363E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -7.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5747 Biowin2 (Non-Linear Model) : 0.2839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4681 (weeks-months) Biowin4 (Primary Survey Model) : 3.2318 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1937 Biowin6 (MITI Non-Linear Model): 0.0736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2981 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): 0.0493 Pa (0.00037 mm Hg) Log Koa (Koawin est ): 9.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08E-005 Octanol/air (Koa) model: 0.000918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00219 Mackay model : 0.00484 Octanol/air (Koa) model: 0.0684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.8440 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00352 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.950 (BCF = 8.91) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 9.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.524E+005 hours (3.968E+004 days) Half-Life from Model Lake : 1.039E+007 hours (4.329E+005 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00766 1.92 1000 Water 21.2 900 1000 Soil 78.7 1.8e+003 1000 Sediment 0.0976 8.1e+003 0 Persistence Time: 1.42e+003 hr
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