Try beta.chemspider
- Charge
2-Amino-3-(2-ethoxy-2-oxoethyl)-1-[2-(2-methylphenoxy)ethyl]-1H-3,1-benzimidazol-3-ium
CCOC(=O)C[n+]1c2ccccc2n(c1N)CCOc3ccccc3C
InChI=1S/C20H23N3O3/c1-3-25-19(24)14-23-17-10-6-5-9-16(17)22(20(23)21)12-13-26-18-11-7-4-8-15(18)2/h4-11,21H,3,12-14H2,1-2H3/p+1
RSUFYNQNUWRBTO-UHFFFAOYSA-O
CSID:1175494, http://www.chemspider.com/Chemical-Structure.1175494.html (accessed 06:51, Jun 29, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.36 (Adapted Stein & Brown method) Melting Pt (deg C): 230.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-011 (Modified Grain method) Subcooled liquid VP: 2.73E-009 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): 1.298 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.947E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -10.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7063 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2904 (weeks-months) Biowin4 (Primary Survey Model) : 3.4670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3473 Biowin6 (MITI Non-Linear Model): 0.1063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2027 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): 3.64E-007 Pa (2.73E-009 mm Hg) Log Koa (Koawin est ): 14.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24 Octanol/air (Koa) model: 97.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.7249 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.589E+004 Log Koc: 4.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.598 (BCF = 396.4) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.328E+008 hours (3.887E+007 days) Half-Life from Model Lake : 1.018E+010 hours (4.24E+008 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.00378 1.08 1000 Water 11 900 1000 Soil 84 1.8e+003 1000 Sediment 4.97 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight