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1-{4-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)N4CCN(CC4)CCn5c(ccc5C)C
InChI=1S/C27H32N6/c1-4-7-22-18-26(33-25-9-6-5-8-24(25)29-27(33)23(22)19-28)31-15-12-30(13-16-31)14-17-32-20(2)10-11-21(32)3/h5-6,8-11,18H,4,7,12-17H2,1-3H3
JPOUVGJPBDKAOE-UHFFFAOYSA-N
CSID:4277476, http://www.chemspider.com/Chemical-Structure.4277476.html (accessed 10:53, May 4, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.03 (Adapted Stein & Brown method) Melting Pt (deg C): 279.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-015 (Modified Grain method) Subcooled liquid VP: 5.47E-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): 0.001705 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056766 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 : 8.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.877E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -16.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5983 Biowin2 (Non-Linear Model) : 0.2111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4090 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3653 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3843 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3286 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): 7.29E-010 Pa (5.47E-012 mm Hg) Log Koa (Koawin est ): 23.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E+003 Octanol/air (Koa) model: 2.94E+010 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 = 345.3210 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.301 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.519E+006 Log Koc: 6.876 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 = 4.380 (BCF = 2.397e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 8.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+015 hours (6.298E+013 days) Half-Life from Model Lake : 1.649E+016 hours (6.871E+014 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 2.51e-007 0.743 1000 Water 0.764 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 44.3 3.89e+004 0 Persistence Time: 1.43e+004 hr
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