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3-(2-{[4-(Methoxycarbonyl)phenyl]amino}-2-oxoethyl)-1-vinyl-1H-benzimidazol-3-ium
O=C(OC)c1ccc(cc1)NC(=O)C[n+]3c2ccccc2n(c3)\C=C
InChI=1S/C19H17N3O3/c1-3-21-13-22(17-7-5-4-6-16(17)21)12-18(23)20-15-10-8-14(9-11-15)19(24)25-2/h3-11,13H,1,12H2,2H3/p+1
XOONJASYSBKLEW-UHFFFAOYSA-O
CSID:7148191, http://www.chemspider.com/Chemical-Structure.7148191.html (accessed 03:35, Jul 4, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.50 (Adapted Stein & Brown method) Melting Pt (deg C): 244.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-012 (Modified Grain method) Subcooled liquid VP: 4.86E-010 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): 4.3 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.073E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -11.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9722 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5441 (weeks-months) Biowin4 (Primary Survey Model) : 3.7983 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3271 Biowin6 (MITI Non-Linear Model): 0.0990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6930 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): 6.48E-008 Pa (4.86E-010 mm Hg) Log Koa (Koawin est ): 15.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.3 Octanol/air (Koa) model: 711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.2072 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.910 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1601 Log Koc: 3.204 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.227 (BCF = 168.7) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 5.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.012E+010 hours (8.382E+008 days) Half-Life from Model Lake : 2.195E+011 hours (9.144E+009 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00116 2.96 1000 Water 11.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.66 8.1e+003 0 Persistence Time: 1.86e+003 hr
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