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1-[4-(2-Phenoxyethyl)-1-piperazinyl]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)N4CCN(CC4)CCOc5ccccc5
InChI=1S/C27H29N5O/c1-2-8-21-19-26(32-25-12-7-6-11-24(25)29-27(32)23(21)20-28)31-15-13-30(14-16-31)17-18-33-22-9-4-3-5-10-22/h3-7,9-12,19H,2,8,13-18H2,1H3
FMSPDGUVHSBUOQ-UHFFFAOYSA-N
CSID:1261736, http://www.chemspider.com/Chemical-Structure.1261736.html (accessed 17:19, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.19 (Adapted Stein & Brown method) Melting Pt (deg C): 278.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-015 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 0.004166 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03976 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 : 1.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.347E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -16.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7494 Biowin2 (Non-Linear Model) : 0.8306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5249 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5858 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2443 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4752 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): 8.16E-010 Pa (6.12E-012 mm Hg) Log Koa (Koawin est ): 22.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+003 Octanol/air (Koa) model: 7.71E+009 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 = 192.1297 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs 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 : 2.128E+006 Log Koc: 6.328 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 = 4.036 (BCF = 1.086e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+015 hours (4.65E+013 days) Half-Life from Model Lake : 1.217E+016 hours (5.072E+014 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 3.22e-007 1.34 1000 Water 1.04 4.32e+003 1000 Soil 58.7 8.64e+003 1000 Sediment 40.3 3.89e+004 0 Persistence Time: 1.34e+004 hr
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