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- Double-bond stereo
(2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide
CCN1CCN(CC1)c2c(c(=O)n3cccc(c3n2)C)/C=C(\C#N)/C(=O)Nc4ccc(cc4)OCC
InChI=1S/C27H30N6O3/c1-4-31-13-15-32(16-14-31)25-23(27(35)33-12-6-7-19(3)24(33)30-25)17-20(18-28)26(34)29-21-8-10-22(11-9-21)36-5-2/h6-12,17H,4-5,13-16H2,1-3H3,(H,29,34)/b20-17+
LSDQGIOHKZTOLA-LVZFUZTISA-N
CSID:4717596, http://www.chemspider.com/Chemical-Structure.4717596.html (accessed 15:42, Jun 16, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.69 (Adapted Stein & Brown method) Melting Pt (deg C): 319.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-017 (Modified Grain method) Subcooled liquid VP: 2.83E-014 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): 9.254 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7418.1 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 : 5.47E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.409E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -18.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9646 Biowin2 (Non-Linear Model) : 0.9807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3654 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9925 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1484 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6140 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): 3.77E-012 Pa (2.83E-014 mm Hg) Log Koa (Koawin est ): 20.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+005 Octanol/air (Koa) model: 1.1E+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 = 348.8094 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.078 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 : 1.38E+005 Log Koc: 5.140 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 = 0.841 (BCF = 6.94) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 5.47E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.361E+017 hours (9.838E+015 days) Half-Life from Model Lake : 2.576E+018 hours (1.073E+017 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 2.01e-006 0.644 1000 Water 23.4 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 3.01e+003 hr
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