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4-(1-Benzyl-1H-benzimidazol-2-yl)-1-(2-methylphenyl)-2-pyrrolidinone
Cc1ccccc1N2CC(CC2=O)c3nc4ccccc4n3Cc5ccccc5
InChI=1S/C25H23N3O/c1-18-9-5-7-13-22(18)27-17-20(15-24(27)29)25-26-21-12-6-8-14-23(21)28(25)16-19-10-3-2-4-11-19/h2-14,20H,15-17H2,1H3
DQTVULXYIJFHKA-UHFFFAOYSA-N
CSID:2544172, http://www.chemspider.com/Chemical-Structure.2544172.html (accessed 04:58, Jul 9, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.82 (Adapted Stein & Brown method) Melting Pt (deg C): 262.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-013 (Modified Grain method) Subcooled liquid VP: 4.61E-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): 0.2209 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.590E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0135 Biowin2 (Non-Linear Model) : 0.9622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1742 (months ) Biowin4 (Primary Survey Model) : 3.3706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1738 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4547 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): 6.15E-009 Pa (4.61E-011 mm Hg) Log Koa (Koawin est ): 15.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 488 Octanol/air (Koa) model: 741 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 = 116.0666 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 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 : 3.149E+005 Log Koc: 5.498 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 = 3.137 (BCF = 1372) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 7.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.479E+009 hours (6.164E+007 days) Half-Life from Model Lake : 1.614E+010 hours (6.724E+008 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0299 2.21 1000 Water 8.04 1.44e+003 1000 Soil 68.4 2.88e+003 1000 Sediment 23.5 1.3e+004 0 Persistence Time: 2.51e+003 hr
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