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4-Cyano-3-isopropyl-1-(4-methyl-1-piperidinyl)-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium
CC1CCN(CC1)c2cc(c(c3[n+]2c4ccccc4[nH]3)C#N)C(C)C
InChI=1S/C21H24N4/c1-14(2)16-12-20(24-10-8-15(3)9-11-24)25-19-7-5-4-6-18(19)23-21(25)17(16)13-22/h4-7,12,14-15H,8-11H2,1-3H3/p+1
XYAQAHDYWKMHNG-UHFFFAOYSA-O
CSID:2530666, http://www.chemspider.com/Chemical-Structure.2530666.html (accessed 06:53, May 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.53 (Adapted Stein & Brown method) Melting Pt (deg C): 202.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-009 (Modified Grain method) Subcooled liquid VP: 9.54E-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): 0.00125 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.458E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -12.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5115 Biowin2 (Non-Linear Model) : 0.3463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9153 (months ) Biowin4 (Primary Survey Model) : 2.8365 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3269 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7544 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): 1.27E-005 Pa (9.54E-008 mm Hg) Log Koa (Koawin est ): 18.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.236 Octanol/air (Koa) model: 1.45E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.895 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.5710 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.031E+005 Log Koc: 5.308 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 = 4.186 (BCF = 1.536e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 9.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+011 hours (4.8E+009 days) Half-Life from Model Lake : 1.257E+012 hours (5.237E+010 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 2.98e-007 1.12 1000 Water 1.76 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 52.1 1.3e+004 0 Persistence Time: 5.7e+003 hr
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