Try beta.chemspider
N-[2-Oxo-1-(6-oxo-2-thioxo-3,6-dihydro-1(2H)-pyrimidinyl)-2-phenylethyl]benzamide
c1ccc(cc1)C(=O)C(NC(=O)c2ccccc2)n3c(=O)cc[nH]c3=S
InChI=1S/C19H15N3O3S/c23-15-11-12-20-19(26)22(15)17(16(24)13-7-3-1-4-8-13)21-18(25)14-9-5-2-6-10-14/h1-12,17H,(H,20,26)(H,21,25)
FXQHZKQXHQFHHE-UHFFFAOYSA-N
CSID:2108256, http://www.chemspider.com/Chemical-Structure.2108256.html (accessed 21:55, Apr 26, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.91 (Adapted Stein & Brown method) Melting Pt (deg C): 282.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-015 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 6.287 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.183E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -11.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4670 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2506 (weeks-months) Biowin4 (Primary Survey Model) : 3.9244 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1666 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0903 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): 5.09E-010 Pa (3.82E-012 mm Hg) Log Koa (Koawin est ): 14.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E+003 Octanol/air (Koa) model: 190 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 = 118.2815 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.085 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 378.6 Log Koc: 2.578 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 = 1.075 (BCF = 11.88) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 7.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.41E+010 hours (5.873E+008 days) Half-Life from Model Lake : 1.538E+011 hours (6.407E+009 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0636 2.14 1000 Water 16.2 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.925 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight