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4-(1H-Benzimidazol-2-yl)-1-(3,5-dimethoxybenzyl)piperidinium
O(c1cc(cc(OC)c1)C[NH+]4CCC(c3nc2ccccc2n3)CC4)C
InChI=1S/C21H25N3O2/c1-25-17-11-15(12-18(13-17)26-2)14-24-9-7-16(8-10-24)21-22-19-5-3-4-6-20(19)23-21/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,22,23)/p+1
FKLQPNIGDZZUOX-UHFFFAOYSA-O
CSID:5521220, http://www.chemspider.com/Chemical-Structure.5521220.html (accessed 06:18, Jun 1, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.46 (Adapted Stein & Brown method) Melting Pt (deg C): 237.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-012 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 17.84 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.558E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6935 Biowin2 (Non-Linear Model) : 0.7045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9766 (months ) Biowin4 (Primary Survey Model) : 3.1384 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0440 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2786 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): 1.59E-007 Pa (1.19E-009 mm Hg) Log Koa (Koawin est ): 15.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.9 Octanol/air (Koa) model: 1.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 388.8834 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.803 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.981E+004 Log Koc: 4.777 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 = 2.492 (BCF = 310.2) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.876E+010 hours (7.818E+008 days) Half-Life from Model Lake : 2.047E+011 hours (8.528E+009 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.000313 0.66 1000 Water 8.37 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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