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4-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]-1-(2-methyl-2-propanyl)-2-pyrrolidinone
CC(C)(C)N1CC(CC1=O)c2nc3ccccc3n2Cc4ccc(cc4)Cl
InChI=1S/C22H24ClN3O/c1-22(2,3)26-14-16(12-20(26)27)21-24-18-6-4-5-7-19(18)25(21)13-15-8-10-17(23)11-9-15/h4-11,16H,12-14H2,1-3H3
KWECUZYQEFHBJX-UHFFFAOYSA-N
CSID:4045146, http://www.chemspider.com/Chemical-Structure.4045146.html (accessed 00:12, May 6, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.58 (Adapted Stein & Brown method) Melting Pt (deg C): 243.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-012 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 0.1999 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.285E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -10.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4642 Biowin2 (Non-Linear Model) : 0.0529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8074 (months ) Biowin4 (Primary Survey Model) : 3.1149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1826 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7992 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): 7.71E-008 Pa (5.78E-010 mm Hg) Log Koa (Koawin est ): 15.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.9 Octanol/air (Koa) model: 1.24E+003 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 = 113.0376 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.62E+005 Log Koc: 5.418 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 = 3.174 (BCF = 1493) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 5.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.209E+009 hours (9.204E+007 days) Half-Life from Model Lake : 2.41E+010 hours (1.004E+009 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00446 2.27 1000 Water 6.29 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 20.5 1.3e+004 0 Persistence Time: 3.35e+003 hr
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