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4-[(5-Methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
O=C2N/C(=N\c1scc(c12)C)C[NH+]3CCOCC3
InChI=1S/C12H15N3O2S/c1-8-7-18-12-10(8)11(16)13-9(14-12)6-15-2-4-17-5-3-15/h7H,2-6H2,1H3,(H,13,14,16)/p+1
LQZVDCKECYEXBS-UHFFFAOYSA-O
CSID:5301117, http://www.chemspider.com/Chemical-Structure.5301117.html (accessed 00:06, Jul 8, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.12 (Adapted Stein & Brown method) Melting Pt (deg C): 220.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 658.8 log Kow used: 0.19 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.669E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -11.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2788 Biowin2 (Non-Linear Model) : 0.0237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2951 (weeks-months) Biowin4 (Primary Survey Model) : 3.3726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1010 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6711 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 11.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 0.0946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.3390 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 330.8 Log Koc: 2.520 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: 0.19 (estimated) Volatilization from Water: Henry LC: 9.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.712E+009 hours (4.047E+008 days) Half-Life from Model Lake : 1.059E+011 hours (4.414E+009 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 0.000164 0.97 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 985 hr
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