- Charge
1-{2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-3-methyl-2-(4-methylphenyl)-1H-benzimidazol-3-ium
Cc1ccc(cc1)c2n(c3ccccc3[n+]2C)CC(=O)OC4CC(CCC4C(C)C)C
InChI=1S/C27H35N2O2/c1-18(2)22-15-12-20(4)16-25(22)31-26(30)17-29-24-9-7-6-8-23(24)28(5)27(29)21-13-10-19(3)11-14-21/h6-11,13-14,18,20,22,25H,12,15-17H2,1-5H3/q+1
IMNDFBDCURASER-UHFFFAOYSA-N
CSID:3165289, http://www.chemspider.com/Chemical-Structure.3165289.html (accessed 07:05, Apr 20, 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) = 8.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.48 (Adapted Stein & Brown method) Melting Pt (deg C): 245.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-012 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 0.0002357 log Kow used: 8.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00072962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.809E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.19 (KowWin est) Log Kaw used: -5.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7771 Biowin2 (Non-Linear Model) : 0.8483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3395 (weeks-months) Biowin4 (Primary Survey Model) : 3.4043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0147 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8271 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): 5.43E-008 Pa (4.07E-010 mm Hg) Log Koa (Koawin est ): 13.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 55.3 Octanol/air (Koa) model: 4.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6229 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 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 = 3.173 (BCF = 1491) log Kow used: 8.19 (estimated) Volatilization from Water: Henry LC: 1.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6307 hours (262.8 days) Half-Life from Model Lake : 6.897E+004 hours (2874 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0384 3 1000 Water 1.87 900 1000 Soil 29.7 1.8e+003 1000 Sediment 68.4 8.1e+003 0 Persistence Time: 3.2e+003 hr
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