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6-Ethyl-4-(4-ethyl-1-piperazinyl)-2-methylthieno[2,3-d]pyrimidine
CCc1cc2c(nc(nc2s1)C)N3CCN(CC3)CC
InChI=1S/C15H22N4S/c1-4-12-10-13-14(16-11(3)17-15(13)20-12)19-8-6-18(5-2)7-9-19/h10H,4-9H2,1-3H3
OSDFUCMTXXZGJA-UHFFFAOYSA-N
CSID:4984917, http://www.chemspider.com/Chemical-Structure.4984917.html (accessed 22:20, Jul 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.07 (Adapted Stein & Brown method) Melting Pt (deg C): 172.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 3.77E-006 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): 83.26 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.141E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3081 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8981 (months ) Biowin4 (Primary Survey Model) : 2.7157 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1984 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5158 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): 0.000503 Pa (3.77E-006 mm Hg) Log Koa (Koawin est ): 13.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00597 Octanol/air (Koa) model: 23.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.8269 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.155 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.581E+004 Log Koc: 4.199 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 = 2.214 (BCF = 163.8) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.521E+008 hours (2.717E+007 days) Half-Life from Model Lake : 7.114E+009 hours (2.964E+008 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 9.26e-006 0.805 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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