N-Methyl-N-{[1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]methyl}-2-furamide
CN(Cc1nc2ccccc2n1CCCOc3ccccc3)C(=O)c4ccco4
InChI=1S/C23H23N3O3/c1-25(23(27)21-13-7-15-29-21)17-22-24-19-11-5-6-12-20(19)26(22)14-8-16-28-18-9-3-2-4-10-18/h2-7,9-13,15H,8,14,16-17H2,1H3
YLBDHRMSMFPBKF-UHFFFAOYSA-N
CSID:11076478, http://www.chemspider.com/Chemical-Structure.11076478.html (accessed 10:33, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.81 (Adapted Stein & Brown method) Melting Pt (deg C): 249.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-013 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 3.176 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -12.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0323 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2482 (months ) Biowin4 (Primary Survey Model) : 3.5733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0669 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4897 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): 3.29E-008 Pa (2.47E-010 mm Hg) Log Koa (Koawin est ): 15.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.1 Octanol/air (Koa) model: 2.34E+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 = 179.4425 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.343E+005 Log Koc: 5.128 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 = 2.049 (BCF = 112.1) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 9.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.214E+011 hours (5.057E+009 days) Half-Life from Model Lake : 1.324E+012 hours (5.517E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.000274 1.43 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.936 1.3e+004 0 Persistence Time: 2.83e+003 hr
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