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9-Methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
Cc1cccn2c1nc(c(c2=O)C=O)N3CCN(CC3)C
InChI=1S/C15H18N4O2/c1-11-4-3-5-19-13(11)16-14(12(10-20)15(19)21)18-8-6-17(2)7-9-18/h3-5,10H,6-9H2,1-2H3
ZTJAYTWWHYUFJW-UHFFFAOYSA-N
CSID:778463, http://www.chemspider.com/Chemical-Structure.778463.html (accessed 08:18, Aug 7, 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) = -0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.08 (Adapted Stein & Brown method) Melting Pt (deg C): 188.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-009 (Modified Grain method) Subcooled liquid VP: 5.18E-007 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): 1669 log Kow used: -0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.253E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.43 (KowWin est) Log Kaw used: -14.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6955 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0249 (months ) Biowin4 (Primary Survey Model) : 3.2607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3269 Biowin6 (MITI Non-Linear Model): 0.0618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6187 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): 6.91E-005 Pa (5.18E-007 mm Hg) Log Koa (Koawin est ): 13.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0434 Octanol/air (Koa) model: 17.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.611 Mackay model : 0.777 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.7273 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.238 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.293000 E-17 cm3/molecule-sec Half-Life = 0.217 Days (at 7E11 mol/cm3) Half-Life = 5.196 Hrs Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 991 Log Koc: 2.996 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: -0.43 (estimated) Volatilization from Water: Henry LC: 1.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.68E+012 hours (3.2E+011 days) Half-Life from Model Lake : 8.378E+013 hours (3.491E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.74e-009 0.699 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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