4-[6-(4-Methyl-1-piperazinyl)-1H,3'H-2,5'-bibenzimidazol-2'-yl]benzenesulfonamide
CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)S(=O)(=O)N
InChI=1S/C25H25N7O2S/c1-31-10-12-32(13-11-31)18-5-9-21-23(15-18)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-6-19(7-3-16)35(26,33)34/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)(H2,26,33,34)
CSUDUNKPOSIFJZ-UHFFFAOYSA-N
CSID:110381, http://www.chemspider.com/Chemical-Structure.110381.html (accessed 12:54, Mar 28, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 804.87 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-020 (Modified Grain method) Subcooled liquid VP: 2.4E-016 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): 10.04 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.997E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -20.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1049 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6121 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5683 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7466 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8276 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): 3.2E-014 Pa (2.4E-016 mm Hg) Log Koa (Koawin est ): 22.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E+007 Octanol/air (Koa) model: 1.56E+010 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 = 310.7251 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.784 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 : 1.323E+006 Log Koc: 6.121 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 = 0.951 (BCF = 8.929) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 5.32E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.43E+019 hours (1.013E+018 days) Half-Life from Model Lake : 2.651E+020 hours (1.105E+019 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 2.5e-006 0.826 1000 Water 19.7 4.32e+003 1000 Soil 80.2 8.64e+003 1000 Sediment 0.0962 3.89e+004 0 Persistence Time: 3.42e+003 hr
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