6-Phenyl-1H,3'H,3''H-2,5':2',5''-terbenzimidazole
C1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=N3)C4=CC5=C(C=C4)NC(=N5)C6=CC7=C(C=C6)NC=N7
InChI=1S/C27H18N6/c1-2-4-16(5-3-1)17-6-10-21-24(12-17)32-27(30-21)19-8-11-22-25(14-19)33-26(31-22)18-7-9-20-23(13-18)29-15-28-20/h1-15H,(H,28,29)(H,30,32)(H,31,33)
RTNLSBVUMSGVEI-UHFFFAOYSA-N
CSID:7978306, http://www.chemspider.com/Chemical-Structure.7978306.html (accessed 15:58, Mar 29, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 764.57 (Adapted Stein & Brown method) Melting Pt (deg C): 336.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-019 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 0.008565 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.811E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -16.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6726 Biowin2 (Non-Linear Model) : 0.2230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2787 (weeks-months) Biowin4 (Primary Survey Model) : 3.2373 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4334 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3772 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): 4.03E-013 Pa (3.02E-015 mm Hg) Log Koa (Koawin est ): 21.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+006 Octanol/air (Koa) model: 8E+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 = 155.2858 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 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 : 2.479E+006 Log Koc: 6.394 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 = 3.158 (BCF = 1437) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 7.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+015 hours (6.551E+013 days) Half-Life from Model Lake : 1.715E+016 hours (7.147E+014 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.00366 1.65 1000 Water 8.33 900 1000 Soil 72.2 1.8e+003 1000 Sediment 19.5 8.1e+003 0 Persistence Time: 2.17e+003 hr
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