Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(4S,4aS,8aS)-4-(Benzoyloxy)-4-hydroxydecahydroquinolinium
c1ccc(cc1)C(=O)O[C@]2(CC[NH2+][C@@H]3[C@@H]2CCCC3)O
InChI=1S/C16H21NO3/c18-15(12-6-2-1-3-7-12)20-16(19)10-11-17-14-9-5-4-8-13(14)16/h1-3,6-7,13-14,17,19H,4-5,8-11H2/p+1/t13-,14-,16-/m0/s1
IWYIJOLEIFMFRV-DZKIICNBSA-O
CSID:10080333, http://www.chemspider.com/Chemical-Structure.10080333.html (accessed 08:30, May 15, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.02 (Adapted Stein & Brown method) Melting Pt (deg C): 146.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-008 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 900.1 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15668 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 : 4.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.406E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -10.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8886 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5652 (weeks-months) Biowin4 (Primary Survey Model) : 3.5742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5220 Biowin6 (MITI Non-Linear Model): 0.2494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0492 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): 4.23E-005 Pa (3.17E-007 mm Hg) Log Koa (Koawin est ): 13.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.071 Octanol/air (Koa) model: 7.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.719 Mackay model : 0.85 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0680 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 100.2 Log Koc: 2.001 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.440E-002 L/mol-sec Kb Half-Life at pH 8: 1.525 years Kb Half-Life at pH 7: 15.247 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.360 (BCF = 22.92) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 4.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.399E+009 hours (9.995E+007 days) Half-Life from Model Lake : 2.617E+010 hours (1.09E+009 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.31e-005 2.07 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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