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- Double-bond stereo
(2E)-2-Cyano-3-[2-(2,6-dimethyl-4-morpholinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)acrylamide
Cc1cccn2c1nc(c(c2=O)/C=C(\C#N)/C(=O)NCCCOC)N3CC(OC(C3)C)C
InChI=1S/C23H29N5O4/c1-15-7-5-9-28-20(15)26-21(27-13-16(2)32-17(3)14-27)19(23(28)30)11-18(12-24)22(29)25-8-6-10-31-4/h5,7,9,11,16-17H,6,8,10,13-14H2,1-4H3,(H,25,29)/b18-11+
LZBDVANWIIYDSN-WOJGMQOQSA-N
CSID:4749972, http://www.chemspider.com/Chemical-Structure.4749972.html (accessed 12:25, May 9, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.20 (Adapted Stein & Brown method) Melting Pt (deg C): 288.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-015 (Modified Grain method) Subcooled liquid VP: 1.7E-012 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): 29.77 log Kow used: 0.22 (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 : 1.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.944E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -17.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3656 Biowin2 (Non-Linear Model) : 0.0922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7650 (months ) Biowin4 (Primary Survey Model) : 3.2518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1134 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5846 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): 2.27E-010 Pa (1.7E-012 mm Hg) Log Koa (Koawin est ): 17.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 5.57E+004 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 = 274.9362 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.011 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.448750 E-17 cm3/molecule-sec Half-Life = 0.210 Days (at 7E11 mol/cm3) Half-Life = 5.048 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 : 890.2 Log Koc: 2.950 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: 0.22 (estimated) Volatilization from Water: Henry LC: 1.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.857E+015 hours (2.857E+014 days) Half-Life from Model Lake : 7.481E+016 hours (3.117E+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 2.26e-006 0.788 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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