- Double-bond stereo
(2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide
CCOc1ccc(cc1)NC(=O)/C(=C/c2c(nc3c(cccn3c2=O)C)N4CCC(CC4)C)/C#N
InChI=1S/C27H29N5O3/c1-4-35-22-9-7-21(8-10-22)29-26(33)20(17-28)16-23-25(31-14-11-18(2)12-15-31)30-24-19(3)6-5-13-32(24)27(23)34/h5-10,13,16,18H,4,11-12,14-15H2,1-3H3,(H,29,33)/b20-16+
NEKQPXHFUIGBPJ-CAPFRKAQSA-N
CSID:1431550, http://www.chemspider.com/Chemical-Structure.1431550.html (accessed 01:50, Mar 29, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.77 (Adapted Stein & Brown method) Melting Pt (deg C): 311.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-017 (Modified Grain method) Subcooled liquid VP: 8.07E-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): 0.4055 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.59 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 : 1.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.513E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -15.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1770 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6534 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0558 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5256 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): 1.08E-011 Pa (8.07E-014 mm Hg) Log Koa (Koawin est ): 18.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.79E+005 Octanol/air (Koa) model: 1.55E+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 = 258.5163 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.790 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 : 1.684E+005 Log Koc: 5.226 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 = 2.152 (BCF = 142) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.554E+013 hours (2.731E+012 days) Half-Life from Model Lake : 7.149E+014 hours (2.979E+013 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000823 0.833 1000 Water 4.66 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.886 3.89e+004 0 Persistence Time: 7.29e+003 hr
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