Try beta.chemspider
- Charge
- 2 of 3 defined stereocentres
(1R,9aR)-1-{[(4-Isobutoxybenzoyl)oxy]methyl}-5-methyloctahydro-2H-quinolizinium
O=C(OC[C@H]2[C@H]1CCCC[N+]1(C)CCC2)c3ccc(OCC(C)C)cc3
InChI=1S/C22H34NO3/c1-17(2)15-25-20-11-9-18(10-12-20)22(24)26-16-19-7-6-14-23(3)13-5-4-8-21(19)23/h9-12,17,19,21H,4-8,13-16H2,1-3H3/q+1/t19-,21+,23?/m0/s1
JSAHWRWJVNYPMA-ZPVUCFGCSA-N
CSID:5368607, http://www.chemspider.com/Chemical-Structure.5368607.html (accessed 00:57, May 8, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.27 (Adapted Stein & Brown method) Melting Pt (deg C): 245.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-012 (Modified Grain method) Subcooled liquid VP: 4.12E-010 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): 31.55 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.481E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -13.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8820 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4846 (weeks-months) Biowin4 (Primary Survey Model) : 3.6337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4145 Biowin6 (MITI Non-Linear Model): 0.2380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7473 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): 5.49E-008 Pa (4.12E-010 mm Hg) Log Koa (Koawin est ): 16.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.6 Octanol/air (Koa) model: 6.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.5259 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.439E+004 Log Koc: 4.809 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.145E-003 L/mol-sec Kb Half-Life at pH 8: 3.574 years Kb Half-Life at pH 7: 35.743 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.887E+012 hours (1.203E+011 days) Half-Life from Model Lake : 3.15E+013 hours (1.312E+012 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 1.11e-005 3.07 1000 Water 15.1 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.69e+003 hr
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