1-(4-Chlorobenzyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazole
c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)CN4CCCC4
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
CJXAEXPPLWQRFR-UHFFFAOYSA-N
CSID:2680, http://www.chemspider.com/Chemical-Structure.2680.html (accessed 10:29, Mar 29, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.75 (Adapted Stein & Brown method) Melting Pt (deg C): 206.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) MP (exp database): 167 deg C Subcooled liquid VP: 5.59E-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): 15.35 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.363E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -8.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2047 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0177 (months ) Biowin4 (Primary Survey Model) : 2.9243 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3026 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8992 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): 7.45E-006 Pa (5.59E-008 mm Hg) Log Koa (Koawin est ): 12.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.403 Octanol/air (Koa) model: 0.759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.2301 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.952E+005 Log Koc: 5.290 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 = 2.689 (BCF = 488.7) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 1.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.311E+006 hours (2.213E+005 days) Half-Life from Model Lake : 5.794E+007 hours (2.414E+006 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.00618 1.41 1000 Water 8.61 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 6.73 1.3e+004 0 Persistence Time: 2.72e+003 hr
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