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2-(1H-Benzimidazol-2-ylmethyl)pyrrolo[1,2-a]pyrazin-2-ium
n2c1ccccc1nc2C[n+]4ccn3cccc3c4
InChI=1S/C15H13N4/c1-2-6-14-13(5-1)16-15(17-14)11-18-8-9-19-7-3-4-12(19)10-18/h1-10H,11H2,(H,16,17)/q+1
FUPDSMDFYTUHIU-UHFFFAOYSA-N
CSID:8788462, http://www.chemspider.com/Chemical-Structure.8788462.html (accessed 05:00, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.33 (Adapted Stein & Brown method) Melting Pt (deg C): 207.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-010 (Modified Grain method) Subcooled liquid VP: 5.41E-008 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): 4.593 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 370.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.535E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -9.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6289 Biowin2 (Non-Linear Model) : 0.3702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6483 (weeks-months) Biowin4 (Primary Survey Model) : 3.4881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0030 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1256 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): 7.21E-006 Pa (5.41E-008 mm Hg) Log Koa (Koawin est ): 13.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.416 Octanol/air (Koa) model: 2.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4809 Log Koc: 3.682 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 = 1.649 (BCF = 44.61) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 2.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.488E+008 hours (1.454E+007 days) Half-Life from Model Lake : 3.806E+009 hours (1.586E+008 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.000469 1.28 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.324 8.1e+003 0 Persistence Time: 1.78e+003 hr
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