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{[2-(4-Benzyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}malononitrile
c1ccc(cc1)CN2CCN(CC2)c3c(c(=O)n4ccccc4n3)C=C(C#N)C#N
InChI=1S/C23H20N6O/c24-15-19(16-25)14-20-22(26-21-8-4-5-9-29(21)23(20)30)28-12-10-27(11-13-28)17-18-6-2-1-3-7-18/h1-9,14H,10-13,17H2
IROXCUZVROCFRB-UHFFFAOYSA-N
CSID:1428525, http://www.chemspider.com/Chemical-Structure.1428525.html (accessed 01:22, Apr 30, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.55 (Adapted Stein & Brown method) Melting Pt (deg C): 269.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-014 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 345.8 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1544e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.260E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -17.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1005 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6165 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7797 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2718 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9955 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): 2.68E-009 Pa (2.01E-011 mm Hg) Log Koa (Koawin est ): 18.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+003 Octanol/air (Koa) model: 5.51E+005 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 = 280.3867 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.466 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.812025 E-17 cm3/molecule-sec Half-Life = 1.411 Days (at 7E11 mol/cm3) Half-Life = 33.871 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 : 8.078E+005 Log Koc: 5.907 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 = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 7.21E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+016 hours (6.737E+014 days) Half-Life from Model Lake : 1.764E+017 hours (7.349E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5e-008 0.891 1000 Water 49.2 4.32e+003 1000 Soil 50.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.63e+003 hr
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