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N-(2-Furylmethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
c1ccc(cc1)c2cc3c(s2)ncn(c3=O)CC(=O)NCc4ccco4
InChI=1S/C19H15N3O3S/c23-17(20-10-14-7-4-8-25-14)11-22-12-21-18-15(19(22)24)9-16(26-18)13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,20,23)
AAROASKGPHUWKQ-UHFFFAOYSA-N
CSID:996101, http://www.chemspider.com/Chemical-Structure.996101.html (accessed 10:58, Jun 4, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.18 (Adapted Stein & Brown method) Melting Pt (deg C): 254.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-010 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): 122.5 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 968.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.758E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1220 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3053 (weeks-months) Biowin4 (Primary Survey Model) : 3.7363 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0436 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8603 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 12.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 0.402 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.8250 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.466E+005 Log Koc: 5.166 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 = 0.752 (BCF = 5.651) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.648E+008 hours (4.02E+007 days) Half-Life from Model Lake : 1.053E+010 hours (4.386E+008 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.0387 1.01 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 937 hr
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