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4-Methyl-1-[2-(1-methyl-5-{[(3-methylphenoxy)acetyl]amino}-1H-benzimidazol-2-yl)ethyl]piperidinium
O=C(Nc3ccc1c(nc(n1C)CC[NH+]2CCC(C)CC2)c3)COc4cc(ccc4)C
InChI=1S/C25H32N4O2/c1-18-9-12-29(13-10-18)14-11-24-27-22-16-20(7-8-23(22)28(24)3)26-25(30)17-31-21-6-4-5-19(2)15-21/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,26,30)/p+1
AOUGVBPZANLVRE-UHFFFAOYSA-O
CSID:5369880, http://www.chemspider.com/Chemical-Structure.5369880.html (accessed 05:44, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.66 (Adapted Stein & Brown method) Melting Pt (deg C): 280.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-015 (Modified Grain method) Subcooled liquid VP: 4.95E-012 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): 0.1706 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2679 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 : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.433E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7935 Biowin2 (Non-Linear Model) : 0.7125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7530 (months ) Biowin4 (Primary Survey Model) : 3.0985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0677 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3380 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): 6.6E-010 Pa (4.95E-012 mm Hg) Log Koa (Koawin est ): 18.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+003 Octanol/air (Koa) model: 1.35E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.1355 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.491 Min 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 : 6.217E+005 Log Koc: 5.794 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 = 3.020 (BCF = 1048) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.989E+012 hours (1.662E+011 days) Half-Life from Model Lake : 4.352E+013 hours (1.813E+012 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.000435 0.916 1000 Water 6.84 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.3 1.3e+004 0 Persistence Time: 3.28e+003 hr
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