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- Double-bond stereo
4-[(5Z)-5-{[7-Methyl-2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoic acid
Cc1ccc2nc(c(c(=O)n2c1)/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)N4CCOCC4
InChI=1S/C21H22N4O5S2/c1-13-4-5-16-22-18(23-7-9-30-10-8-23)14(19(28)25(16)12-13)11-15-20(29)24(21(31)32-15)6-2-3-17(26)27/h4-5,11-12H,2-3,6-10H2,1H3,(H,26,27)/b15-11-
IFFJUTIUKVYXKF-PTNGSMBKSA-N
CSID:4693297, http://www.chemspider.com/Chemical-Structure.4693297.html (accessed 17:00, Jul 10, 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) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 780.60 (Adapted Stein & Brown method) Melting Pt (deg C): 347.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-019 (Modified Grain method) Subcooled liquid VP: 1.11E-015 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): 178.1 log Kow used: -0.64 (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-acid Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.029E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -17.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4620 Biowin2 (Non-Linear Model) : 0.0337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1432 (months ) Biowin4 (Primary Survey Model) : 3.6618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0963 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2207 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): 1.48E-013 Pa (1.11E-015 mm Hg) Log Koa (Koawin est ): 16.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+007 Octanol/air (Koa) model: 6.08E+003 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 = 297.7283 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.866 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 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 : 199.5 Log Koc: 2.300 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: -0.64 (estimated) Volatilization from Water: Henry LC: 2.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.643E+015 hours (2.351E+014 days) Half-Life from Model Lake : 6.157E+016 hours (2.565E+015 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 0.00578 0.724 1000 Water 50.1 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 0.0976 1.3e+004 0 Persistence Time: 1.09e+003 hr
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