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- Double-bond stereo
3-[(Z)-(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-one
CCCNc1c(c(=O)n2ccccc2n1)/C=C\3/C(=O)N(C(=S)S3)C(C)CC
InChI=1S/C19H22N4O2S2/c1-4-9-20-16-13(17(24)22-10-7-6-8-15(22)21-16)11-14-18(25)23(12(3)5-2)19(26)27-14/h6-8,10-12,20H,4-5,9H2,1-3H3/b14-11-
RJZLKVMBWRZONA-KAMYIIQDSA-N
CSID:4775245, http://www.chemspider.com/Chemical-Structure.4775245.html (accessed 01:56, Jun 1, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.89 (Adapted Stein & Brown method) Melting Pt (deg C): 274.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-014 (Modified Grain method) Subcooled liquid VP: 1.08E-011 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): 315.3 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.242E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -9.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1300 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2256 (months ) Biowin4 (Primary Survey Model) : 3.7211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0691 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8166 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): 1.44E-009 Pa (1.08E-011 mm Hg) Log Koa (Koawin est ): 11.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+003 Octanol/air (Koa) model: 0.0274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.687 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.7354 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 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 : 1.505E+004 Log Koc: 4.178 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 = 0.176 (BCF = 1.5) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 3.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.89E+008 hours (1.621E+007 days) Half-Life from Model Lake : 4.243E+009 hours (1.768E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0629 1.16 1000 Water 47.7 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 823 hr
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