Try beta.chemspider
2,2'-(3-Phenyl-1,2-butanediyl)bis(1H-benzimidazole)
CC(c1ccccc1)C(Cc2[nH]c3ccccc3n2)c4[nH]c5ccccc5n4
InChI=1S/C24H22N4/c1-16(17-9-3-2-4-10-17)18(24-27-21-13-7-8-14-22(21)28-24)15-23-25-19-11-5-6-12-20(19)26-23/h2-14,16,18H,15H2,1H3,(H,25,26)(H,27,28)
GAELJTQGYRTLNW-UHFFFAOYSA-N
CSID:2114864, http://www.chemspider.com/Chemical-Structure.2114864.html (accessed 03:22, May 6, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.49 (Adapted Stein & Brown method) Melting Pt (deg C): 260.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 0.004555 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -10.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8652 Biowin2 (Non-Linear Model) : 0.7917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1868 (months ) Biowin4 (Primary Survey Model) : 3.1183 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3461 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5504 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): 8.47E-009 Pa (6.35E-011 mm Hg) Log Koa (Koawin est ): 16.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 8.41E+003 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 = 186.1266 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 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 : 1.043E+006 Log Koc: 6.018 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 = 3.739 (BCF = 5487) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 4.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.669E+009 hours (1.112E+008 days) Half-Life from Model Lake : 2.911E+010 hours (1.213E+009 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.0111 1.38 1000 Water 3.57 1.44e+003 1000 Soil 46.8 2.88e+003 1000 Sediment 49.6 1.3e+004 0 Persistence Time: 3.86e+003 hr
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