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- Double-bond stereo
(2E)-2-[(4-Chlorophenyl)sulfonyl]-3-[2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
CN1CCN(CC1)c2c(c(=O)n3ccccc3n2)/C=C(\C#N)/S(=O)(=O)c4ccc(cc4)Cl
InChI=1S/C22H20ClN5O3S/c1-26-10-12-27(13-11-26)21-19(22(29)28-9-3-2-4-20(28)25-21)14-18(15-24)32(30,31)17-7-5-16(23)6-8-17/h2-9,14H,10-13H2,1H3/b18-14+
DRVMXAZWDLEBEY-NBVRZTHBSA-N
CSID:1430253, http://www.chemspider.com/Chemical-Structure.1430253.html (accessed 22:07, Jul 7, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.28 (Adapted Stein & Brown method) Melting Pt (deg C): 289.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-015 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 197.5 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9244e+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 : 1.68E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.448E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -18.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4480 Biowin2 (Non-Linear Model) : 0.0578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3079 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5686 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5080 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5927 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): 2E-010 Pa (1.5E-012 mm Hg) Log Koa (Koawin est ): 18.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+004 Octanol/air (Koa) model: 1.33E+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 = 273.2398 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.184 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.850500 E-17 cm3/molecule-sec Half-Life = 1.347 Days (at 7E11 mol/cm3) Half-Life = 32.339 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 : 1.741E+005 Log Koc: 5.241 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: 0.57 (estimated) Volatilization from Water: Henry LC: 1.68E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.555E+016 hours (3.148E+015 days) Half-Life from Model Lake : 8.242E+017 hours (3.434E+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 1.82e-007 0.913 1000 Water 51.2 4.32e+003 1000 Soil 48.7 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.58e+003 hr
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