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4-(4-Morpholinyl)-5-phenylthieno[2,3-d]pyrimidine
c1ccc(cc1)c2csc3c2c(ncn3)N4CCOCC4
InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)13-10-21-16-14(13)15(17-11-18-16)19-6-8-20-9-7-19/h1-5,10-11H,6-9H2
MTIPGLXPYIMUHL-UHFFFAOYSA-N
CSID:604571, http://www.chemspider.com/Chemical-Structure.604571.html (accessed 03:02, Jul 30, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.47 (Adapted Stein & Brown method) Melting Pt (deg C): 191.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-009 (Modified Grain method) Subcooled liquid VP: 3.59E-007 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): 13.03 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3540.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.919E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -10.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1814 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3005 (weeks-months) Biowin4 (Primary Survey Model) : 3.1258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1195 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4259 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): 4.79E-005 Pa (3.59E-007 mm Hg) Log Koa (Koawin est ): 13.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0627 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.694 Mackay model : 0.834 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.2064 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.681 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4931 Log Koc: 3.693 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 = 1.995 (BCF = 98.94) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.827E+008 hours (3.261E+007 days) Half-Life from Model Lake : 8.538E+009 hours (3.558E+008 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 3.97e-005 0.923 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
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