Try beta.chemspider
1-(2,5-Dimethoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone
CC(C)CCn1c2ccccc2nc1C3CC(=O)N(C3)c4cc(ccc4OC)OC
InChI=1S/C24H29N3O3/c1-16(2)11-12-26-20-8-6-5-7-19(20)25-24(26)17-13-23(28)27(15-17)21-14-18(29-3)9-10-22(21)30-4/h5-10,14,16-17H,11-13,15H2,1-4H3
IZSQFKFGNVPKEU-UHFFFAOYSA-N
CSID:3941395, http://www.chemspider.com/Chemical-Structure.3941395.html (accessed 09:23, May 5, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.79 (Adapted Stein & Brown method) Melting Pt (deg C): 258.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-013 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 0.2271 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.242E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -11.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0822 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0533 (months ) Biowin4 (Primary Survey Model) : 3.5509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1539 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7973 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): 1.06E-008 Pa (7.93E-011 mm Hg) Log Koa (Koawin est ): 16.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 284 Octanol/air (Koa) model: 3.84E+003 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 = 220.3239 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 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 : 2.376E+004 Log Koc: 4.376 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 = 2.982 (BCF = 958.5) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 9.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253E+010 hours (5.222E+008 days) Half-Life from Model Lake : 1.367E+011 hours (5.697E+009 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00596 1.17 1000 Water 7.68 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 2.87e+003 hr
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