- Double-bond stereo
(2E)-3-[9-Methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phenylsulfonyl)acrylonitrile
Cc1cccn2c1nc(c(c2=O)/C=C(\C#N)/S(=O)(=O)c3ccccc3)N4CCN(CC4)C
InChI=1S/C23H23N5O3S/c1-17-7-6-10-28-21(17)25-22(27-13-11-26(2)12-14-27)20(23(28)29)15-19(16-24)32(30,31)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3/b19-15+
VEBZEIIKHSMIHX-XDJHFCHBSA-N
CSID:1427592, http://www.chemspider.com/Chemical-Structure.1427592.html (accessed 15:52, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.20 (Adapted Stein & Brown method) Melting Pt (deg C): 285.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-015 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 322 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3214e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.841E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -17.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7683 Biowin2 (Non-Linear Model) : 0.7882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5816 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4510 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0738 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): 3.27E-010 Pa (2.45E-012 mm Hg) Log Koa (Koawin est ): 18.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+003 Octanol/air (Koa) model: 4.98E+005 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 = 302.2994 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.475 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 : 1.777E+005 Log Koc: 5.250 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: 0.47 (estimated) Volatilization from Water: Henry LC: 3.56E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.487E+016 hours (1.453E+015 days) Half-Life from Model Lake : 3.804E+017 hours (1.585E+016 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 2.33e-007 0.73 1000 Water 51.7 4.32e+003 1000 Soil 48.2 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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