- Charge
2-(4-Bromophenyl)-1-{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-3-methyl-1H-benzimidazol-3-ium
CC1CCC(C(C1)OC(=O)Cn2c3ccccc3[n+](c2c4ccc(cc4)Br)C)C(C)C
InChI=1S/C26H32BrN2O2/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3/q+1
KQABFIQZLRXPKN-UHFFFAOYSA-N
CSID:2111909, http://www.chemspider.com/Chemical-Structure.2111909.html (accessed 22:54, 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) = 8.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.58 (Adapted Stein & Brown method) Melting Pt (deg C): 254.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-013 (Modified Grain method) Subcooled liquid VP: 1.3E-010 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): 4.677e-005 log Kow used: 8.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.495E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.54 (KowWin est) Log Kaw used: -5.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5812 Biowin2 (Non-Linear Model) : 0.1893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1350 (months ) Biowin4 (Primary Survey Model) : 3.2257 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0530 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4553 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): 1.73E-008 Pa (1.3E-010 mm Hg) Log Koa (Koawin est ): 14.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 173 Octanol/air (Koa) model: 30.3 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 = 65.8437 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.949 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 : 1.752E+006 Log Koc: 6.243 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.052E-002 L/mol-sec Kb Half-Life at pH 8: 158.775 days Kb Half-Life at pH 7: 4.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.704 (BCF = 505.7) log Kow used: 8.54 (estimated) Volatilization from Water: Henry LC: 6.86E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.877E+004 hours (782 days) Half-Life from Model Lake : 2.049E+005 hours (8539 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0313 3.9 1000 Water 1.36 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.89e+003 hr
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