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2-Methyl-3-(1H-pyrrol-1-yl)-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one
Cc1nc2c(c(cs2)c3cccs3)c(=O)n1n4cccc4
InChI=1S/C15H11N3OS2/c1-10-16-14-13(11(9-21-14)12-5-4-8-20-12)15(19)18(10)17-6-2-3-7-17/h2-9H,1H3
IKKGAMCUKQOJMU-UHFFFAOYSA-N
CSID:615678, http://www.chemspider.com/Chemical-Structure.615678.html (accessed 00:10, Jul 6, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.32 (Adapted Stein & Brown method) Melting Pt (deg C): 205.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.86E-010 (Modified Grain method) Subcooled liquid VP: 6.44E-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): 33.33 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.724E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -10.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5983 Biowin2 (Non-Linear Model) : 0.1913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5066 (weeks-months) Biowin4 (Primary Survey Model) : 3.3956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1561 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0150 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): 8.59E-006 Pa (6.44E-008 mm Hg) Log Koa (Koawin est ): 13.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.349 Octanol/air (Koa) model: 3.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.965 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.3270 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.184E+004 Log Koc: 4.963 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 = 1.543 (BCF = 34.91) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.478E+008 hours (2.699E+007 days) Half-Life from Model Lake : 7.067E+009 hours (2.945E+008 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.000242 1.09 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.248 8.1e+003 0 Persistence Time: 1.76e+003 hr
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