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- Double-bond stereo
1-(3-{(1E)-2-Cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide
c1ccc(cc1)CCNC(=O)/C(=C/c2c(nc3ccccn3c2=O)N4CCC(CC4)C(=O)N)/C#N
InChI=1S/C26H26N6O3/c27-17-20(25(34)29-12-9-18-6-2-1-3-7-18)16-21-24(31-14-10-19(11-15-31)23(28)33)30-22-8-4-5-13-32(22)26(21)35/h1-8,13,16,19H,9-12,14-15H2,(H2,28,33)(H,29,34)/b20-16+
AIEALMAVFQZLCM-CAPFRKAQSA-N
CSID:1427259, http://www.chemspider.com/Chemical-Structure.1427259.html (accessed 17:39, May 23, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 788.96 (Adapted Stein & Brown method) Melting Pt (deg C): 347.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-019 (Modified Grain method) Subcooled liquid VP: 6.55E-016 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): 223.4 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82532 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 : 7.71E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.797E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -21.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4385 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6067 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1639 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1054 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): 8.73E-014 Pa (6.55E-016 mm Hg) Log Koa (Koawin est ): 22.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44E+007 Octanol/air (Koa) model: 2.46E+009 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 = 223.8516 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.993750 E-17 cm3/molecule-sec Half-Life = 1.153 Days (at 7E11 mol/cm3) Half-Life = 27.677 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 : 2.195E+006 Log Koc: 6.341 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: 0.50 (estimated) Volatilization from Water: Henry LC: 7.71E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+020 hours (6.863E+018 days) Half-Life from Model Lake : 1.797E+021 hours (7.487E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.84e-007 1.1 1000 Water 51.6 4.32e+003 1000 Soil 48.3 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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