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4-[1-(2-Methylbutyl)-1H-benzimidazol-2-yl]-1-phenyl-2-pyrrolidinone
CCC(C)Cn1c2ccccc2nc1C3CC(=O)N(C3)c4ccccc4
InChI=1S/C22H25N3O/c1-3-16(2)14-25-20-12-8-7-11-19(20)23-22(25)17-13-21(26)24(15-17)18-9-5-4-6-10-18/h4-12,16-17H,3,13-15H2,1-2H3
DCVJWVCDQNLFAZ-UHFFFAOYSA-N
CSID:2221629, http://www.chemspider.com/Chemical-Structure.2221629.html (accessed 08:18, Jun 4, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.48 (Adapted Stein & Brown method) Melting Pt (deg C): 236.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-012 (Modified Grain method) Subcooled liquid VP: 1.33E-009 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): 0.7283 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.357E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -8.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9750 Biowin2 (Non-Linear Model) : 0.9586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3243 (weeks-months) Biowin4 (Primary Survey Model) : 3.4882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0423 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9669 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): 1.77E-007 Pa (1.33E-009 mm Hg) Log Koa (Koawin est ): 13.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.9 Octanol/air (Koa) model: 9.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.9144 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.137 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 : 4.812E+004 Log Koc: 4.682 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 = 2.857 (BCF = 719.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 2.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+007 hours (1.69E+006 days) Half-Life from Model Lake : 4.426E+008 hours (1.844E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.0537 2.27 1000 Water 12.7 900 1000 Soil 74.7 1.8e+003 1000 Sediment 12.5 8.1e+003 0 Persistence Time: 1.44e+003 hr
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