Try beta.chemspider
N-(2-Ethylphenyl)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4CC
InChI=1S/C25H25N3O3S/c1-3-13-31-19-11-9-18(10-12-19)20-15-32-24-23(20)25(30)28(16-26-24)14-22(29)27-21-8-6-5-7-17(21)4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,27,29)
LENIHXFHAZUKDV-UHFFFAOYSA-N
CSID:1312858, http://www.chemspider.com/Chemical-Structure.1312858.html (accessed 00:06, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.79 (Adapted Stein & Brown method) Melting Pt (deg C): 290.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-015 (Modified Grain method) Subcooled liquid VP: 1.21E-012 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): 1.774 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.448E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -10.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1414 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9687 (months ) Biowin4 (Primary Survey Model) : 3.6215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0069 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1221 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): 1.61E-010 Pa (1.21E-012 mm Hg) Log Koa (Koawin est ): 14.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+004 Octanol/air (Koa) model: 29.9 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 = 167.9158 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 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 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 : 2.821E+005 Log Koc: 5.450 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 = 1.951 (BCF = 89.26) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 5.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.24E+009 hours (9.333E+007 days) Half-Life from Model Lake : 2.443E+010 hours (1.018E+009 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0363 1.36 1000 Water 14.1 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 1.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight