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Methyl {2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetate
Cc1cccc(c1N2CC(CC2=O)c3nc4ccccc4n3CC(=O)OC)C
InChI=1S/C22H23N3O3/c1-14-7-6-8-15(2)21(14)25-12-16(11-19(25)26)22-23-17-9-4-5-10-18(17)24(22)13-20(27)28-3/h4-10,16H,11-13H2,1-3H3
UHNLQQCDQPREQL-UHFFFAOYSA-N
CSID:11088580, http://www.chemspider.com/Chemical-Structure.11088580.html (accessed 02:00, May 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.64 (Adapted Stein & Brown method) Melting Pt (deg C): 252.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-013 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 5.654 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.481E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -11.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1162 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2265 (months ) Biowin4 (Primary Survey Model) : 3.5320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2796 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3465 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): 2.47E-008 Pa (1.85E-010 mm Hg) Log Koa (Koawin est ): 15.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 122 Octanol/air (Koa) model: 548 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 = 114.3684 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.122 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 : 6459 Log Koc: 3.810 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.890 (BCF = 77.65) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 2.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.532E+010 hours (1.888E+009 days) Half-Life from Model Lake : 4.944E+011 hours (2.06E+010 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.000984 2.24 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.579 1.3e+004 0 Persistence Time: 2.77e+003 hr
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