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1-[2-(Adamantan-1-yl)-2-oxoethyl]-2-amino-3-methyl-1H-3,1-benzimidazol-3-ium
O=C(C13CC2CC(CC(C1)C2)C3)Cn5c4ccccc4[n+](c5N)C
InChI=1S/C20H25N3O/c1-22-16-4-2-3-5-17(16)23(19(22)21)12-18(24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,21H,6-12H2,1H3/p+1
AECHLERLWNIMEZ-UHFFFAOYSA-O
CSID:5416491, http://www.chemspider.com/Chemical-Structure.5416491.html (accessed 21:49, May 9, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.77 (Adapted Stein & Brown method) Melting Pt (deg C): 215.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-010 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 3.629 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.929 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 : 4.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.017E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -8.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1827 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1149 (months ) Biowin4 (Primary Survey Model) : 3.0970 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0160 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2049 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): 2.47E-006 Pa (1.85E-008 mm Hg) Log Koa (Koawin est ): 12.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 1.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.3471 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.588E+004 Log Koc: 4.555 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 = 2.358 (BCF = 227.9) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 4.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.421E+007 hours (1.009E+006 days) Half-Life from Model Lake : 2.641E+008 hours (1.1E+007 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0095 1.12 1000 Water 10 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.38e+003 hr
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