Try beta.chemspider
2'-(4-Aminophenyl)-1H,1'H-2,5'-bibenzimidazol-5-amine
c1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N)N
InChI=1S/C20H16N6/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-17(15)25-19)20-24-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)
PAGZCEHLFCJSPV-UHFFFAOYSA-N
CSID:719984, http://www.chemspider.com/Chemical-Structure.719984.html (accessed 05:44, Apr 24, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.38 (Adapted Stein & Brown method) Melting Pt (deg C): 298.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-016 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 7.702 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-020 atm-m3/mole Group Method: 1.34E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.425E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -18.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1180 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1771 (months ) Biowin4 (Primary Survey Model) : 3.1399 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5337 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6739 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): 6.2E-011 Pa (4.65E-013 mm Hg) Log Koa (Koawin est ): 20.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.84E+004 Octanol/air (Koa) model: 4.83E+007 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 = 276.9024 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.812 Min 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 : 4.408E+004 Log Koc: 4.644 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 = 0.971 (BCF = 9.355) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 1.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.871E+016 hours (2.446E+015 days) Half-Life from Model Lake : 6.404E+017 hours (2.668E+016 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 5.21e-007 0.927 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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