N-[1-(1-{2-[Butyl(methyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)ethyl]-2-furamide
CCCCN(C)C(=O)Cn1c2ccccc2nc1C(C)NC(=O)c3ccco3
InChI=1S/C21H26N4O3/c1-4-5-12-24(3)19(26)14-25-17-10-7-6-9-16(17)23-20(25)15(2)22-21(27)18-11-8-13-28-18/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,22,27)
IHHGVXHVDIZQPM-UHFFFAOYSA-N
CSID:11094876, http://www.chemspider.com/Chemical-Structure.11094876.html (accessed 19:24, Mar 28, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.26 (Adapted Stein & Brown method) Melting Pt (deg C): 268.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-014 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 10.43 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 145.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.374E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -13.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0942 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5439 (weeks-months) Biowin4 (Primary Survey Model) : 3.9759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0742 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3871 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): 3.08E-009 Pa (2.31E-011 mm Hg) Log Koa (Koawin est ): 16.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 974 Octanol/air (Koa) model: 3.07E+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 = 159.6469 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 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 : 2.862E+004 Log Koc: 4.457 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 = 1.622 (BCF = 41.92) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.585E+011 hours (2.327E+010 days) Half-Life from Model Lake : 6.093E+012 hours (2.539E+011 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.00111 1.61 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.306 8.1e+003 0 Persistence Time: 1.76e+003 hr
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