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1-Allyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
C=CC[n+]1cc(n2c1CCCCC2)c3ccccc3
InChI=1S/C17H21N2/c1-2-12-18-14-16(15-9-5-3-6-10-15)19-13-8-4-7-11-17(18)19/h2-3,5-6,9-10,14H,1,4,7-8,11-13H2/q+1
FUXOCLWJLOFVFS-UHFFFAOYSA-N
CSID:1741866, http://www.chemspider.com/Chemical-Structure.1741866.html (accessed 11:18, Aug 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.94 (Adapted Stein & Brown method) Melting Pt (deg C): 154.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 0.3293 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.301E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -2.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8102 Biowin2 (Non-Linear Model) : 0.8583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5886 (weeks-months) Biowin4 (Primary Survey Model) : 3.4200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1019 Biowin6 (MITI Non-Linear Model): 0.0628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3147 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): 0.000361 Pa (2.71E-006 mm Hg) Log Koa (Koawin est ): 7.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0083 Octanol/air (Koa) model: 1.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.231 Mackay model : 0.399 Octanol/air (Koa) model: 0.00114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.3524 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.315 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.525E+004 Log Koc: 4.656 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 = 3.667 (BCF = 4643) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 0.000196 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.366 hours Half-Life from Model Lake : 202.7 hours (8.444 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.02 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0646 2.06 1000 Water 5.23 900 1000 Soil 49.1 1.8e+003 1000 Sediment 45.6 8.1e+003 0 Persistence Time: 1.81e+003 hr
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