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2-(5,6-Dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-N-(4-fluorophenyl)acetamide
Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3ccc(cc3)F)C
InChI=1S/C16H14FN3O2S/c1-9-10(2)23-15-14(9)16(22)20(8-18-15)7-13(21)19-12-5-3-11(17)4-6-12/h3-6,8H,7H2,1-2H3,(H,19,21)
NSBNIUHQSIXRSB-UHFFFAOYSA-N
CSID:633277, http://www.chemspider.com/Chemical-Structure.633277.html (accessed 23:49, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.11 (Adapted Stein & Brown method) Melting Pt (deg C): 228.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method) Subcooled liquid VP: 3.95E-009 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): 476.7 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1250.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.387E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -8.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2001 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9515 (months ) Biowin4 (Primary Survey Model) : 3.7940 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0925 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7751 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): 5.27E-007 Pa (3.95E-009 mm Hg) Log Koa (Koawin est ): 9.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7 Octanol/air (Koa) model: 0.000713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.054 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1241 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4188 Log Koc: 3.622 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 = 0.405 (BCF = 2.542) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 2.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.594E+006 hours (1.914E+005 days) Half-Life from Model Lake : 5.012E+007 hours (2.088E+006 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0556 1.19 1000 Water 41.9 1.44e+003 1000 Soil 58 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 918 hr
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