Try beta.chemspider
4-(1-Butyl-1H-benzimidazol-2-yl)-1-(2-methylphenyl)-2-pyrrolidinone
CCCCn1c2ccccc2nc1C3CC(=O)N(C3)c4ccccc4C
InChI=1S/C22H25N3O/c1-3-4-13-24-20-12-8-6-10-18(20)23-22(24)17-14-21(26)25(15-17)19-11-7-5-9-16(19)2/h5-12,17H,3-4,13-15H2,1-2H3
XPLWOCKRSVYTIF-UHFFFAOYSA-N
CSID:3076917, http://www.chemspider.com/Chemical-Structure.3076917.html (accessed 21:38, Jun 3, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.47 (Adapted Stein & Brown method) Melting Pt (deg C): 239.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-012 (Modified Grain method) Subcooled liquid VP: 8.81E-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): 0.5644 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.386E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -9.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0100 Biowin2 (Non-Linear Model) : 0.9773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5258 (weeks-months) Biowin4 (Primary Survey Model) : 3.6839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0906 Biowin6 (MITI Non-Linear Model): 0.0353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5077 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): 1.17E-007 Pa (8.81E-010 mm Hg) Log Koa (Koawin est ): 13.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.5 Octanol/air (Koa) model: 15.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.1655 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 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 : 4.912E+004 Log Koc: 4.691 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 = 2.957 (BCF = 905.5) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.872E+007 hours (2.03E+006 days) Half-Life from Model Lake : 5.315E+008 hours (2.215E+007 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0548 2.25 1000 Water 12.2 900 1000 Soil 71.6 1.8e+003 1000 Sediment 16.1 8.1e+003 0 Persistence Time: 1.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight