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- Double-bond stereo
(2E)-2-Cyano-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-methylacrylamide
CCN1CCN(CC1)c2c(c(=O)n3cccc(c3n2)C)/C=C(\C#N)/C(=O)NC
InChI=1S/C20H24N6O2/c1-4-24-8-10-25(11-9-24)18-16(12-15(13-21)19(27)22-3)20(28)26-7-5-6-14(2)17(26)23-18/h5-7,12H,4,8-11H2,1-3H3,(H,22,27)/b15-12+
VXWITBLZZLTUIT-NTCAYCPXSA-N
CSID:4747750, http://www.chemspider.com/Chemical-Structure.4747750.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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.89 (Adapted Stein & Brown method) Melting Pt (deg C): 269.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-014 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 220.9 log Kow used: -0.37 (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: Aliphatic Amines Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.880E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -16.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8832 Biowin2 (Non-Linear Model) : 0.9603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6580 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0685 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1101 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4362 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): 2.79E-009 Pa (2.09E-011 mm Hg) Log Koa (Koawin est ): 16.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 9.25E+003 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 = 311.7942 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.699 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.305500 E-17 cm3/molecule-sec Half-Life = 0.216 Days (at 7E11 mol/cm3) Half-Life = 5.184 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 : 2.167E+004 Log Koc: 4.336 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: -0.37 (estimated) Volatilization from Water: Henry LC: 2.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.123E+015 hours (1.718E+014 days) Half-Life from Model Lake : 4.498E+016 hours (1.874E+015 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 1.98e-007 0.71 1000 Water 53.6 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
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