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2-[2-(3,3-Diphenylpropyl)-1H-imidazol-5-yl]-N,N-dimethylethanamine
CN(C)CCC1=CNC(=N1)CCC(C2=CC=CC=C2)C3=CC=CC=C3
InChI=1S/C22H27N3/c1-25(2)16-15-20-17-23-22(24-20)14-13-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,21H,13-16H2,1-2H3,(H,23,24)
GNBOIGBQIBQOIA-UHFFFAOYSA-N
CSID:8218031, http://www.chemspider.com/Chemical-Structure.8218031.html (accessed 23:02, Apr 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.57 (Adapted Stein & Brown method) Melting Pt (deg C): 214.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 16.78 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41319 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 : 3.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.641E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -8.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8037 Biowin2 (Non-Linear Model) : 0.7990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0269 (months ) Biowin4 (Primary Survey Model) : 2.8828 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2959 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2842 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 13.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 3.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5463 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.075E+005 Log Koc: 5.784 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 = 2.613 (BCF = 410.4) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 3.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.09E+007 hours (1.288E+006 days) Half-Life from Model Lake : 3.371E+008 hours (1.405E+007 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0118 1.26 1000 Water 9.64 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 5.95 1.3e+004 0 Persistence Time: 2.4e+003 hr
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