N-[3-(1H-Benzimidazol-2-yl)phenyl]-4-[(2,2-dimethylpropanoyl)amino]benzamide
CC(C)(C)C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)c3[nH]c4ccccc4n3
InChI=1S/C25H24N4O2/c1-25(2,3)24(31)27-18-13-11-16(12-14-18)23(30)26-19-8-6-7-17(15-19)22-28-20-9-4-5-10-21(20)29-22/h4-15H,1-3H3,(H,26,30)(H,27,31)(H,28,29)
GCMHBHBSRRNKRX-UHFFFAOYSA-N
CSID:1067176, http://www.chemspider.com/Chemical-Structure.1067176.html (accessed 14:04, Mar 21, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.54 (Adapted Stein & Brown method) Melting Pt (deg C): 337.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-019 (Modified Grain method) Subcooled liquid VP: 2.67E-015 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): 0.6975 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.937E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -14.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7875 Biowin2 (Non-Linear Model) : 0.6923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9671 (months ) Biowin4 (Primary Survey Model) : 3.5100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0943 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0178 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): 3.56E-013 Pa (2.67E-015 mm Hg) Log Koa (Koawin est ): 19.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E+006 Octanol/air (Koa) model: 3.27E+006 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 = 97.0211 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.323 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 : 5.435E+004 Log Koc: 4.735 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 = 2.514 (BCF = 326.8) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.388E+013 hours (1.828E+012 days) Half-Life from Model Lake : 4.787E+014 hours (1.994E+013 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0403 2.64 1000 Water 10.9 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 4.95 1.3e+004 0 Persistence Time: 2.09e+003 hr
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