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2-Amino-3-pentyl-1-(2-phenoxyethyl)-1H-benzimidazol-3-ium
O(c1ccccc1)CCn3c2ccccc2[n+](c3N)CCCCC
InChI=1S/C20H25N3O/c1-2-3-9-14-22-18-12-7-8-13-19(18)23(20(22)21)15-16-24-17-10-5-4-6-11-17/h4-8,10-13,21H,2-3,9,14-16H2,1H3/p+1
NOERJGNUWOHOTO-UHFFFAOYSA-O
CSID:5457098, http://www.chemspider.com/Chemical-Structure.5457098.html (accessed 05:10, Jun 13, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.19 (Adapted Stein & Brown method) Melting Pt (deg C): 218.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-008 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): 0.1288 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.602E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -7.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7282 Biowin2 (Non-Linear Model) : 0.9168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6117 (weeks-months) Biowin4 (Primary Survey Model) : 3.6238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1583 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1458 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 13.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 2.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.0719 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.969E+005 Log Koc: 5.294 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 = 3.665 (BCF = 4623) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+006 hours (4.178E+004 days) Half-Life from Model Lake : 1.094E+007 hours (4.558E+005 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0222 1.08 1000 Water 5.84 900 1000 Soil 43.2 1.8e+003 1000 Sediment 50.9 8.1e+003 0 Persistence Time: 2.14e+003 hr
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