Try beta.chemspider
5-Methyl-3-(1-naphthylmethyl)-4-oxo-N-phenyl-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
Cc1c2c(ncn(c2=O)Cc3cccc4c3cccc4)sc1C(=O)Nc5ccccc5
InChI=1S/C25H19N3O2S/c1-16-21-24(31-22(16)23(29)27-19-11-3-2-4-12-19)26-15-28(25(21)30)14-18-10-7-9-17-8-5-6-13-20(17)18/h2-13,15H,14H2,1H3,(H,27,29)
UMMWBYAAIKYUCR-UHFFFAOYSA-N
CSID:919509, http://www.chemspider.com/Chemical-Structure.919509.html (accessed 18:59, Apr 28, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.24 (Adapted Stein & Brown method) Melting Pt (deg C): 296.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-016 (Modified Grain method) Subcooled liquid VP: 5.99E-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): 1.695 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.876E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -11.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0934 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1724 (months ) Biowin4 (Primary Survey Model) : 3.6496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2447 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2741 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): 7.99E-011 Pa (5.99E-013 mm Hg) Log Koa (Koawin est ): 15.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+004 Octanol/air (Koa) model: 813 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 = 177.3101 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 6.836E+005 Log Koc: 5.835 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 = 2.093 (BCF = 124) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.834E+010 hours (1.598E+009 days) Half-Life from Model Lake : 4.183E+011 hours (1.743E+010 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0336 1.35 1000 Water 13.4 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 1.61 1.3e+004 0 Persistence Time: 1.72e+003 hr
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