3,3'-(1H-Imidazole-2,5-diyl)bis(1H-indole)
C1=CC=C2C(=C1)C(=CN2)C3=CNC(=N3)C4=CNC5=CC=CC=C54
InChI=1S/C19H14N4/c1-3-7-16-12(5-1)14(9-20-16)18-11-22-19(23-18)15-10-21-17-8-4-2-6-13(15)17/h1-11,20-21H,(H,22,23)
WTHCAOFPCFIQLF-UHFFFAOYSA-N
CSID:8058403, http://www.chemspider.com/Chemical-Structure.8058403.html (accessed 14:41, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.68 (Adapted Stein & Brown method) Melting Pt (deg C): 261.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 5.57E-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): 0.661 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-016 atm-m3/mole Group Method: 7.56E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.552E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6055 Biowin2 (Non-Linear Model) : 0.2266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5399 (weeks-months) Biowin4 (Primary Survey Model) : 3.4173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0851 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2136 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): 7.43E-009 Pa (5.57E-011 mm Hg) Log Koa (Koawin est ): 17.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 404 Octanol/air (Koa) model: 5.14E+004 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 = 244.6789 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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 : 5.241E+005 Log Koc: 5.719 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 = 2.157 (BCF = 143.5) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 5.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688E+012 hours (7.035E+010 days) Half-Life from Model Lake : 1.842E+013 hours (7.674E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.000126 1.05 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 1.86e+003 hr
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