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5-[2-Hydroxy-3-(4-phenyl-1-piperazinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1cc(=O)n2c3ccccc3n(c2c1C#N)CC(CN4CCN(CC4)c5ccccc5)O
InChI=1S/C26H27N5O2/c1-19-15-25(33)31-24-10-6-5-9-23(24)30(26(31)22(19)16-27)18-21(32)17-28-11-13-29(14-12-28)20-7-3-2-4-8-20/h2-10,15,21,32H,11-14,17-18H2,1H3
LQBQUDVXHYCZOO-UHFFFAOYSA-N
CSID:2411519, http://www.chemspider.com/Chemical-Structure.2411519.html (accessed 05:19, Apr 25, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.92 (Adapted Stein & Brown method) Melting Pt (deg C): 280.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-018 (Modified Grain method) Subcooled liquid VP: 5.53E-015 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): 40.22 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3147.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.205E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -18.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7255 Biowin2 (Non-Linear Model) : 0.5799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5044 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6213 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2889 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2113 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): 7.37E-013 Pa (5.53E-015 mm Hg) Log Koa (Koawin est ): 19.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+006 Octanol/air (Koa) model: 1.51E+007 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 = 299.4485 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.718 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec Half-Life = 4.353 Days (at 7E11 mol/cm3) Half-Life = 104.479 Hrs 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 : 1.33E+004 Log Koc: 4.124 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 = -0.126 (BCF = 0.7475) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.55E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.937E+016 hours (3.307E+015 days) Half-Life from Model Lake : 8.659E+017 hours (3.608E+016 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.12e-005 0.85 1000 Water 35 4.32e+003 1000 Soil 64.9 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 2.18e+003 hr
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