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1-({5-[(3-Methoxybenzyl)amino]-1-methyl-1H-benzimidazol-2-yl}methyl)piperidinium
O(c1cccc(c1)CNc4ccc2c(nc(n2C)C[NH+]3CCCCC3)c4)C
InChI=1S/C22H28N4O/c1-25-21-10-9-18(23-15-17-7-6-8-19(13-17)27-2)14-20(21)24-22(25)16-26-11-4-3-5-12-26/h6-10,13-14,23H,3-5,11-12,15-16H2,1-2H3/p+1
KGGVNNCKCNPQAN-UHFFFAOYSA-O
CSID:5636660, http://www.chemspider.com/Chemical-Structure.5636660.html (accessed 10:24, Aug 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.67 (Adapted Stein & Brown method) Melting Pt (deg C): 230.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 38.66 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.855 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 : 1.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -12.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2669 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9458 (months ) Biowin4 (Primary Survey Model) : 3.0026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3739 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7805 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): 3.8E-007 Pa (2.85E-009 mm Hg) Log Koa (Koawin est ): 15.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89 Octanol/air (Koa) model: 1.67E+003 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 = 363.3795 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.193 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.55E+005 Log Koc: 5.550 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 = 2.118 (BCF = 131.1) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.816E+010 hours (2.84E+009 days) Half-Life from Model Lake : 7.435E+011 hours (3.098E+010 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 3.72e-005 0.706 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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