Try beta.chemspider
3-[5,6-Dichloro-1-(3-chlorobenzyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone
c1cc(cc(c1)Cl)Cn2c3cc(c(cc3nc2c4ccc[nH]c4=O)Cl)Cl
InChI=1S/C19H12Cl3N3O/c20-12-4-1-3-11(7-12)10-25-17-9-15(22)14(21)8-16(17)24-18(25)13-5-2-6-23-19(13)26/h1-9H,10H2,(H,23,26)
LRQSQUIWBCLXLT-UHFFFAOYSA-N
CSID:17992585, http://www.chemspider.com/Chemical-Structure.17992585.html (accessed 13:47, Jul 5, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.88 (Adapted Stein & Brown method) Melting Pt (deg C): 268.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-014 (Modified Grain method) Subcooled liquid VP: 2.36E-011 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): 0.1738 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -12.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2178 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6309 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3345 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7391 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): 3.15E-009 Pa (2.36E-011 mm Hg) Log Koa (Koawin est ): 16.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 953 Octanol/air (Koa) model: 2.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6939 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.264 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 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 : 2.414E+005 Log Koc: 5.383 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 = 3.102 (BCF = 1265) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.867E+010 hours (2.028E+009 days) Half-Life from Model Lake : 5.309E+011 hours (2.212E+010 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00209 1.74 1000 Water 3.23 4.32e+003 1000 Soil 83 8.64e+003 1000 Sediment 13.7 3.89e+004 0 Persistence Time: 8.49e+003 hr
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