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N-[1-(1H-Benzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]benzamide
c1ccc(cc1)C(=O)NC(Cc2c[nH]c3c2cccc3)c4[nH]c5ccccc5n4
InChI=1S/C24H20N4O/c29-24(16-8-2-1-3-9-16)28-22(23-26-20-12-6-7-13-21(20)27-23)14-17-15-25-19-11-5-4-10-18(17)19/h1-13,15,22,25H,14H2,(H,26,27)(H,28,29)
UQNMBQAEJAYXSC-UHFFFAOYSA-N
CSID:2819398, http://www.chemspider.com/Chemical-Structure.2819398.html (accessed 13:00, May 4, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.80 (Adapted Stein & Brown method) Melting Pt (deg C): 310.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-017 (Modified Grain method) Subcooled liquid VP: 9.7E-014 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): 0.06162 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.988E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -16.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9593 Biowin2 (Non-Linear Model) : 0.9355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2514 (weeks-months) Biowin4 (Primary Survey Model) : 3.4406 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2435 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9383 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): 1.29E-011 Pa (9.7E-014 mm Hg) Log Koa (Koawin est ): 21.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+005 Octanol/air (Koa) model: 2.79E+008 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 = 218.2097 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 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 : 8.413E+005 Log Koc: 5.925 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 = 2.642 (BCF = 438.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 4.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.425E+015 hours (1.01E+014 days) Half-Life from Model Lake : 2.645E+016 hours (1.102E+015 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 7.31e-005 1.18 1000 Water 10.4 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.4 8.1e+003 0 Persistence Time: 1.94e+003 hr
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