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5-Propyl-3,4,4a,5,6,11a-hexahydro-2H-pyrano[3,2-e]pyrido[1,2-a]pyrimidin-11-ium
CCCC1C2CCCOC2[n+]3ccccc3N1
InChI=1S/C14H20N2O/c1-2-6-12-11-7-5-10-17-14(11)16-9-4-3-8-13(16)15-12/h3-4,8-9,11-12,14H,2,5-7,10H2,1H3/p+1
UPMCXPQZSRGPEJ-UHFFFAOYSA-O
CSID:3007590, http://www.chemspider.com/Chemical-Structure.3007590.html (accessed 02:08, Jun 14, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.98 (Adapted Stein & Brown method) Melting Pt (deg C): 118.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-005 (Modified Grain method) Subcooled liquid VP: 0.000193 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): 26.23 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.716E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -8.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0554 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5399 (weeks-months) Biowin4 (Primary Survey Model) : 3.3930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0904 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3500 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): 0.0257 Pa (0.000193 mm Hg) Log Koa (Koawin est ): 11.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 0.122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00419 Mackay model : 0.00924 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.7272 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.3 Log Koc: 2.923 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.047 (BCF = 111.4) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 1.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+006 hours (2.036E+005 days) Half-Life from Model Lake : 5.331E+007 hours (2.221E+006 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00135 3.73 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.988 8.1e+003 0 Persistence Time: 1.84e+003 hr
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