4-(4-Ethyl-1-piperazinyl)-6-methylthieno[2,3-d]pyrimidine
CCN1CCN(CC1)c2c3cc(sc3ncn2)C
InChI=1S/C13H18N4S/c1-3-16-4-6-17(7-5-16)12-11-8-10(2)18-13(11)15-9-14-12/h8-9H,3-7H2,1-2H3
MJMIZNUOSTXMJK-UHFFFAOYSA-N
CSID:1667268, http://www.chemspider.com/Chemical-Structure.1667268.html (accessed 10:08, Mar 29, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.87 (Adapted Stein & Brown method) Melting Pt (deg C): 161.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-007 (Modified Grain method) Subcooled liquid VP: 1.38E-005 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): 927.5 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6755e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.040E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2668 Biowin2 (Non-Linear Model) : 0.0101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0349 (months ) Biowin4 (Primary Survey Model) : 2.8247 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0515 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4099 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): 0.00184 Pa (1.38E-005 mm Hg) Log Koa (Koawin est ): 13.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00163 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0556 Mackay model : 0.115 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.7256 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.238 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5051 Log Koc: 3.703 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 = 1.415 (BCF = 25.99) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.032E+008 hours (3.763E+007 days) Half-Life from Model Lake : 9.853E+009 hours (4.106E+008 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 6.03e-006 0.808 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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