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N-[2-(1,3-Thiazol-4-yl)-1H-benzimidazol-6-yl]benzamide
c1ccc(cc1)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4cscn4
InChI=1S/C17H12N4OS/c22-17(11-4-2-1-3-5-11)19-12-6-7-13-14(8-12)21-16(20-13)15-9-23-10-18-15/h1-10H,(H,19,22)(H,20,21)
RGELZFAUCFQQNR-UHFFFAOYSA-N
CSID:140763, http://www.chemspider.com/Chemical-Structure.140763.html (accessed 05:12, Apr 26, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.04 (Adapted Stein & Brown method) Melting Pt (deg C): 275.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-014 (Modified Grain method) Subcooled liquid VP: 8.89E-012 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): 46.22 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -15.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9337 Biowin2 (Non-Linear Model) : 0.9509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4612 (weeks-months) Biowin4 (Primary Survey Model) : 3.5973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0292 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4679 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): 1.19E-009 Pa (8.89E-012 mm Hg) Log Koa (Koawin est ): 18.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+003 Octanol/air (Koa) model: 6.78E+005 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 = 77.4081 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.658 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 : 2.904E+004 Log Koc: 4.463 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 = 1.383 (BCF = 24.17) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 4.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.305E+014 hours (9.603E+012 days) Half-Life from Model Lake : 2.514E+015 hours (1.048E+014 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 7.05e-006 3.32 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.176 8.1e+003 0 Persistence Time: 1.72e+003 hr
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