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- Charge
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- 2 of 3 defined stereocentres
(1R,9aR)-5-Methyl-1-({[(2E)-3-phenyl-2-propenoyl]oxy}methyl)octahydro-2H-quinolizinium
O=C(OC[C@H]2[C@H]1CCCC[N+]1(C)CCC2)\C=C\c3ccccc3
InChI=1S/C20H28NO2/c1-21-14-6-5-11-19(21)18(10-7-15-21)16-23-20(22)13-12-17-8-3-2-4-9-17/h2-4,8-9,12-13,18-19H,5-7,10-11,14-16H2,1H3/q+1/b13-12+/t18-,19+,21?/m0/s1
WTBBSBSTSYXEEI-DPJUZXKZSA-N
CSID:5327581, http://www.chemspider.com/Chemical-Structure.5327581.html (accessed 21:56, Jun 1, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.58 (Adapted Stein & Brown method) Melting Pt (deg C): 234.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-012 (Modified Grain method) Subcooled liquid VP: 1.78E-009 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): 1142 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.583E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -13.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9001 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6665 (weeks-months) Biowin4 (Primary Survey Model) : 3.6279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3774 Biowin6 (MITI Non-Linear Model): 0.2063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6506 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): 2.37E-007 Pa (1.78E-009 mm Hg) Log Koa (Koawin est ): 14.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.0152 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.6752 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.732E+004 Log Koc: 4.758 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec Kb Half-Life at pH 8: 3.556 years Kb Half-Life at pH 7: 35.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 3.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.127E+012 hours (1.303E+011 days) Half-Life from Model Lake : 3.411E+013 hours (1.421E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.26e-006 2.74 1000 Water 39.3 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.08e+003 hr
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