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9-(4-Fluorobenzyl)-1,2,3,9-tetrahydroimidazo[1,2-a][3,1]benzimidazol-4-ium
c1ccc2c(c1)n(c3[n+]2CCN3)Cc4ccc(cc4)F
InChI=1S/C16H14FN3/c17-13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)19-10-9-18-16(19)20/h1-8H,9-11H2/p+1
ILBVCQYULNCSBS-UHFFFAOYSA-O
CSID:2840431, http://www.chemspider.com/Chemical-Structure.2840431.html (accessed 17:16, Jul 6, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.12 (Adapted Stein & Brown method) Melting Pt (deg C): 186.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 3.909 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.188E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -6.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4235 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0666 (months ) Biowin4 (Primary Survey Model) : 3.3672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1739 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4525 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): 8.65E-005 Pa (6.49E-007 mm Hg) Log Koa (Koawin est ): 10.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0347 Octanol/air (Koa) model: 0.0228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.556 Mackay model : 0.735 Octanol/air (Koa) model: 0.646 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.4827 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.743E+004 Log Koc: 4.759 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 = 2.622 (BCF = 419.2) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 5.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+005 hours (7414 days) Half-Life from Model Lake : 1.941E+006 hours (8.088E+004 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0212 1.21 1000 Water 11 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 6.95 1.3e+004 0 Persistence Time: 2.05e+003 hr
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