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4-{1-[2-(2-Methoxyphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(3-methoxyphenyl)-2-pyrrolidinone
COc1cccc(c1)N2CC(CC2=O)c3nc4ccccc4n3CCOc5ccccc5OC
InChI=1S/C27H27N3O4/c1-32-21-9-7-8-20(17-21)30-18-19(16-26(30)31)27-28-22-10-3-4-11-23(22)29(27)14-15-34-25-13-6-5-12-24(25)33-2/h3-13,17,19H,14-16,18H2,1-2H3
IFAUQYXAMZSOLA-UHFFFAOYSA-N
CSID:11168580, http://www.chemspider.com/Chemical-Structure.11168580.html (accessed 19:10, May 12, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.18 (Adapted Stein & Brown method) Melting Pt (deg C): 290.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-015 (Modified Grain method) Subcooled liquid VP: 1.25E-012 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): 0.4159 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.026E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1903 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8847 (months ) Biowin4 (Primary Survey Model) : 3.5559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2913 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7715 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): 1.67E-010 Pa (1.25E-012 mm Hg) Log Koa (Koawin est ): 18.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+004 Octanol/air (Koa) model: 4.45E+005 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 = 262.4046 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.348 Min 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 : 3.351E+005 Log Koc: 5.525 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 = 2.462 (BCF = 289.5) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.197E+012 hours (2.999E+011 days) Half-Life from Model Lake : 7.852E+013 hours (3.272E+012 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.00116 0.978 1000 Water 8.55 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.35 1.3e+004 0 Persistence Time: 2.86e+003 hr
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