2,2'-Di(4-pyridinyl)-3H,3'H-5,5'-bibenzimidazole
c1cc2c(cc1c3ccc4c(c3)[nH]c(n4)c5ccncc5)[nH]c(n2)c6ccncc6
InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)
UHQFBTAJFNVZIV-UHFFFAOYSA-N
CSID:17592423, http://www.chemspider.com/Chemical-Structure.17592423.html (accessed 01:34, May 28, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.34 (Adapted Stein & Brown method) Melting Pt (deg C): 309.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-017 (Modified Grain method) Subcooled liquid VP: 1.06E-013 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): 0.356 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-020 atm-m3/mole Group Method: 8.10E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.849E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -18.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2535 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9124 (months ) Biowin4 (Primary Survey Model) : 3.2498 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3954 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7822 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): 1.41E-011 Pa (1.06E-013 mm Hg) Log Koa (Koawin est ): 21.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+005 Octanol/air (Koa) model: 7.64E+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 = 90.6434 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.416 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 : 3.798E+006 Log Koc: 6.580 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 = 1.911 (BCF = 81.51) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.93E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.979E+016 hours (2.491E+015 days) Half-Life from Model Lake : 6.522E+017 hours (2.718E+016 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.89e-006 2.83 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.614 1.3e+004 0 Persistence Time: 2.81e+003 hr
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