Try beta.chemspider
- Charge
- Double-bond stereo
1-{[(2E)-2-Butenoyloxy]methyl}-5-methyloctahydro-2H-quinolizinium
C/C=C/C(=O)OCC1CCC[N+]2(C1CCCC2)C
InChI=1S/C15H26NO2/c1-3-7-15(17)18-12-13-8-6-11-16(2)10-5-4-9-14(13)16/h3,7,13-14H,4-6,8-12H2,1-2H3/q+1/b7-3+
JPRTXRYRGTVTRS-XVNBXDOJSA-N
CSID:4585927, http://www.chemspider.com/Chemical-Structure.4585927.html (accessed 19:59, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.03 (Adapted Stein & Brown method) Melting Pt (deg C): 200.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 2.838e+004 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.036E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -12.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8016 Biowin2 (Non-Linear Model) : 0.9708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7817 (weeks ) Biowin4 (Primary Survey Model) : 3.7126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5214 Biowin6 (MITI Non-Linear Model): 0.4658 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4712 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 12.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 0.402 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3180 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.9780 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2628 Log Koc: 3.420 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.816E-003 L/mol-sec Kb Half-Life at pH 8: 4.560 years Kb Half-Life at pH 7: 45.603 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.11 (estimated) Volatilization from Water: Henry LC: 1.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.018E+010 hours (3.341E+009 days) Half-Life from Model Lake : 8.747E+011 hours (3.645E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.86e-006 2.93 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight