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N-(4-Ethoxybenzyl)-1-methyl-1H-benzimidazol-5-amine
CCOc1ccc(cc1)CNc2ccc3c(c2)ncn3C
InChI=1S/C17H19N3O/c1-3-21-15-7-4-13(5-8-15)11-18-14-6-9-17-16(10-14)19-12-20(17)2/h4-10,12,18H,3,11H2,1-2H3
IFJIDNKDMZHYLE-UHFFFAOYSA-N
CSID:667722, http://www.chemspider.com/Chemical-Structure.667722.html (accessed 17:48, May 16, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.56 (Adapted Stein & Brown method) Melting Pt (deg C): 187.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-009 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 19.96 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.100E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -8.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5118 Biowin2 (Non-Linear Model) : 0.3440 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3843 (weeks-months) Biowin4 (Primary Survey Model) : 3.4105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0271 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1676 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): 4.01E-005 Pa (3.01E-007 mm Hg) Log Koa (Koawin est ): 12.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0748 Octanol/air (Koa) model: 0.383 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.1943 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.216E+004 Log Koc: 4.346 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 = 1.912 (BCF = 81.63) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 3.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.551E+007 hours (1.063E+006 days) Half-Life from Model Lake : 2.783E+008 hours (1.159E+007 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.00131 1.06 1000 Water 12 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.669 8.1e+003 0 Persistence Time: 1.79e+003 hr
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