N-{2-[1-(2,6-Dichlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2,2-dimethylpropanamide
CC(C)(C)C(=O)NCCc1nc2ccccc2n1Cc3c(cccc3Cl)Cl
InChI=1S/C21H23Cl2N3O/c1-21(2,3)20(27)24-12-11-19-25-17-9-4-5-10-18(17)26(19)13-14-15(22)7-6-8-16(14)23/h4-10H,11-13H2,1-3H3,(H,24,27)
VANWWFFNJQHPHC-UHFFFAOYSA-N
CSID:2412336, http://www.chemspider.com/Chemical-Structure.2412336.html (accessed 03:59, Apr 20, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.27 (Adapted Stein & Brown method) Melting Pt (deg C): 256.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-013 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.04301 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.107E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -10.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2711 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5512 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2874 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8804 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): 1.48E-008 Pa (1.11E-010 mm Hg) Log Koa (Koawin est ): 16.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 203 Octanol/air (Koa) model: 6.78E+003 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 = 104.5143 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.228 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.258E+005 Log Koc: 5.513 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 = 3.651 (BCF = 4477) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 3.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.973E+009 hours (1.239E+008 days) Half-Life from Model Lake : 3.243E+010 hours (1.351E+009 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00432 2.46 1000 Water 1.89 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 34.5 3.89e+004 0 Persistence Time: 1.01e+004 hr
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