2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyrimidine
n1cccn2cc(nc12)c3ccc4c(c3)CCCC4
InChI=1S/C16H15N3/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-19-9-3-8-17-16(19)18-15/h3,6-11H,1-2,4-5H2
LTFNAXISWDYFGD-UHFFFAOYSA-N
CSID:5484055, http://www.chemspider.com/Chemical-Structure.5484055.html (accessed 03:44, Apr 20, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.20 (Adapted Stein & Brown method) Melting Pt (deg C): 173.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.88E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-006 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): 4.918 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 145.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.922E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -6.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6289 Biowin2 (Non-Linear Model) : 0.3701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6482 (weeks-months) Biowin4 (Primary Survey Model) : 3.4880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1008 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2463 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 10.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 0.0172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 0.579 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.7194 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 17.113750 E-17 cm3/molecule-sec Half-Life = 0.067 Days (at 7E11 mol/cm3) Half-Life = 1.607 Hrs Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2978 Log Koc: 3.474 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 = 2.623 (BCF = 420.1) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 7.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+005 hours (5269 days) Half-Life from Model Lake : 1.38E+006 hours (5.749E+004 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0192 0.618 1000 Water 14.6 900 1000 Soil 78.1 1.8e+003 1000 Sediment 7.27 8.1e+003 0 Persistence Time: 1.27e+003 hr
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