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3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-5-(3-methylphenyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CC1=CC(=CC=C1)C2=CSC3=C2C(=O)N(C(=O)N3)CCN4CCN(CC4)C5=CC=CC=C5OC
InChI=1S/C26H28N4O3S/c1-18-6-5-7-19(16-18)20-17-34-24-23(20)25(31)30(26(32)27-24)15-12-28-10-13-29(14-11-28)21-8-3-4-9-22(21)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,27,32)
PANBMHHKBRMYAL-UHFFFAOYSA-N
CSID:8066837, http://www.chemspider.com/Chemical-Structure.8066837.html (accessed 13:34, Apr 23, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.45 (Adapted Stein & Brown method) Melting Pt (deg C): 307.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.92E-017 (Modified Grain method) Subcooled liquid VP: 1.44E-013 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): 0.2256 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.757E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -15.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2967 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5034 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5927 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3886 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8520 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): 1.92E-011 Pa (1.44E-013 mm Hg) Log Koa (Koawin est ): 19.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+005 Octanol/air (Koa) model: 1.95E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 353.8525 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.764 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 1.407E+005 Log Koc: 5.148 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 = 2.592 (BCF = 390.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 5.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.185E+014 hours (9.104E+012 days) Half-Life from Model Lake : 2.384E+015 hours (9.931E+013 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000137 0.684 1000 Water 3.83 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.39 3.89e+004 0 Persistence Time: 8.22e+003 hr
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