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- 2 of 2 defined stereocentres
(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 4-isopropoxybenzoate
CC(C)Oc1ccc(cc1)C(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3
InChI=1S/C20H29NO3/c1-15(2)24-18-10-8-16(9-11-18)20(22)23-14-17-6-5-13-21-12-4-3-7-19(17)21/h8-11,15,17,19H,3-7,12-14H2,1-2H3/t17-,19+/m0/s1
FDKVIHKZJVBWFP-PKOBYXMFSA-N
CSID:10048459, http://www.chemspider.com/Chemical-Structure.10048459.html (accessed 18:44, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.94 (Adapted Stein & Brown method) Melting Pt (deg C): 146.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-007 (Modified Grain method) Subcooled liquid VP: 7.46E-006 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): 3.67 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.433 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 : 2.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.134E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -6.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6906 Biowin2 (Non-Linear Model) : 0.9174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2940 (weeks-months) Biowin4 (Primary Survey Model) : 3.3876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3756 Biowin6 (MITI Non-Linear Model): 0.1338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3308 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): 0.000995 Pa (7.46E-006 mm Hg) Log Koa (Koawin est ): 12.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00302 Octanol/air (Koa) model: 0.291 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0982 Mackay model : 0.194 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.2973 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.487 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.042E+004 Log Koc: 4.483 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.336E-003 L/mol-sec Kb Half-Life at pH 8: 9.401 years Kb Half-Life at pH 7: 94.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.219 (BCF = 1656) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.197E+005 hours (1.749E+004 days) Half-Life from Model Lake : 4.578E+006 hours (1.908E+005 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.0142 2.97 1000 Water 8.18 900 1000 Soil 69.1 1.8e+003 1000 Sediment 22.7 8.1e+003 0 Persistence Time: 2.13e+003 hr
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