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- Double-bond stereo
3-Methyl-1-{(E)-[(4-phenyl-1-piperazinyl)methylene]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1cc(n2c3ccccc3nc2c1C#N)/N=C/N4CCN(CC4)c5ccccc5
InChI=1S/C24H22N6/c1-18-15-23(30-22-10-6-5-9-21(22)27-24(30)20(18)16-25)26-17-28-11-13-29(14-12-28)19-7-3-2-4-8-19/h2-10,15,17H,11-14H2,1H3/b26-17+
AKJSIYFCWCDZAM-YZSQISJMSA-N
CSID:10015266, http://www.chemspider.com/Chemical-Structure.10015266.html (accessed 18:32, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.12 (Adapted Stein & Brown method) Melting Pt (deg C): 264.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.96E-014 (Modified Grain method) Subcooled liquid VP: 3.78E-011 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): 0.07569 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.144E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -16.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8442 Biowin2 (Non-Linear Model) : 0.9006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9374 (months ) Biowin4 (Primary Survey Model) : 2.8618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3227 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9926 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): 5.04E-009 Pa (3.78E-011 mm Hg) Log Koa (Koawin est ): 21.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 595 Octanol/air (Koa) model: 3.33E+008 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 = 275.1639 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.987 Min 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 : 2.379E+005 Log Koc: 5.376 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 = 3.154 (BCF = 1425) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.8E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.46E+014 hours (2.692E+013 days) Half-Life from Model Lake : 7.048E+015 hours (2.937E+014 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 3.01e-007 0.933 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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