Try beta.chemspider
- Charge
- 4 of 5 defined stereocentres
(1S,2R,6S,7S)-10-(Benzoyloxy)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.0~2,6~]decane
c1ccc(cc1)CC[NH+]2C[C@@H]3[C@@H]4CC[C@@H]([C@@H]3C2)C4OC(=O)c5ccccc5
InChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/p+1/t19-,20-,21-,22+,23?/m0/s1
MWVAYBRVMWOVBX-UVLSKBLNSA-O
CSID:10035682, http://www.chemspider.com/Chemical-Structure.10035682.html (accessed 23:28, Apr 26, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.89 (Adapted Stein & Brown method) Melting Pt (deg C): 178.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-008 (Modified Grain method) Subcooled liquid VP: 4.95E-007 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): 5.034 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098555 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 : 1.15E-009 atm-m3/mole Group Method: 7.92E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.191E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -7.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8552 Biowin2 (Non-Linear Model) : 0.9803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2549 (weeks-months) Biowin4 (Primary Survey Model) : 3.2084 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1126 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9635 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): 6.6E-005 Pa (4.95E-007 mm Hg) Log Koa (Koawin est ): 12.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 0.274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.7779 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.023E+006 Log Koc: 6.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec Kb Half-Life at pH 8: 268.895 days Kb Half-Life at pH 7: 7.362 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.932 (BCF = 855.7) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 7.92E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.406E+008 hours (5.856E+006 days) Half-Life from Model Lake : 1.533E+009 hours (6.389E+007 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.000165 2.38 1000 Water 9.33 900 1000 Soil 79.2 1.8e+003 1000 Sediment 11.5 8.1e+003 0 Persistence Time: 2.07e+003 hr
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