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1-[2-Hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2-propyl-1H-benzimidazol-3-ium
CCCc1n(c2ccccc2[n+]1C)CC(COc3ccc(cc3)C)O
InChI=1S/C21H27N2O2/c1-4-7-21-22(3)19-8-5-6-9-20(19)23(21)14-17(24)15-25-18-12-10-16(2)11-13-18/h5-6,8-13,17,24H,4,7,14-15H2,1-3H3/q+1
UBYBOJBCKQMNOW-UHFFFAOYSA-N
CSID:2890602, http://www.chemspider.com/Chemical-Structure.2890602.html (accessed 06:48, Jun 18, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.92 (Adapted Stein & Brown method) Melting Pt (deg C): 218.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-013 (Modified Grain method) Subcooled liquid VP: 6.52E-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): 0.3263 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.629E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -8.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9864 Biowin2 (Non-Linear Model) : 0.9384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4034 (weeks-months) Biowin4 (Primary Survey Model) : 3.4289 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2115 Biowin6 (MITI Non-Linear Model): 0.0726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3572 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): 8.69E-009 Pa (6.52E-011 mm Hg) Log Koa (Koawin est ): 13.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 345 Octanol/air (Koa) model: 7.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.1216 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 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 : 8471 Log Koc: 3.928 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 = 2.570 (BCF = 371.8) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 9.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.078E+007 hours (4.492E+005 days) Half-Life from Model Lake : 1.176E+008 hours (4.901E+006 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.0526 1.87 1000 Water 10.6 900 1000 Soil 60 1.8e+003 1000 Sediment 29.4 8.1e+003 0 Persistence Time: 1.54e+003 hr
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