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- Double-bond stereo
1-{3-[(1E)-3-(Allylamino)-2-cyano-3-oxo-1-propen-1-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-4-piperidinecarboxamide
C=CCNC(=O)/C(=C/c1c(nc2ccccn2c1=O)N3CCC(CC3)C(=O)N)/C#N
InChI=1S/C21H22N6O3/c1-2-8-24-20(29)15(13-22)12-16-19(26-10-6-14(7-11-26)18(23)28)25-17-5-3-4-9-27(17)21(16)30/h2-5,9,12,14H,1,6-8,10-11H2,(H2,23,28)(H,24,29)/b15-12+
SFMGWOHABZPTGV-NTCAYCPXSA-N
CSID:1428234, http://www.chemspider.com/Chemical-Structure.1428234.html (accessed 13:19, Apr 26, 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) = -0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.54 (Adapted Stein & Brown method) Melting Pt (deg C): 313.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-017 (Modified Grain method) Subcooled liquid VP: 6.39E-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): 395.9 log Kow used: -0.85 (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 : 9.45E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.985E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.85 (KowWin est) Log Kaw used: -20.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2862 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8012 (months ) Biowin4 (Primary Survey Model) : 3.5244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0599 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9452 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): 8.52E-012 Pa (6.39E-014 mm Hg) Log Koa (Koawin est ): 19.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+005 Octanol/air (Koa) model: 8.97E+006 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 = 243.2769 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.193750 E-17 cm3/molecule-sec Half-Life = 0.522 Days (at 7E11 mol/cm3) Half-Life = 12.537 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 : 1.007E+005 Log Koc: 5.003 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: -0.85 (estimated) Volatilization from Water: Henry LC: 9.45E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+019 hours (5.204E+017 days) Half-Life from Model Lake : 1.363E+020 hours (5.678E+018 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 3.78e-008 0.973 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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