Try beta.chemspider
2-{[5-Cyano-4-oxo-6-(2-thienyl)-1,4-dihydro-2-pyrimidinyl]sulfanyl}-N-(methylcarbamoyl)acetamide
CNC(=O)NC(=O)CSc1[nH]c(c(c(=O)n1)C#N)c2cccs2
InChI=1S/C13H11N5O3S2/c1-15-12(21)16-9(19)6-23-13-17-10(8-3-2-4-22-8)7(5-14)11(20)18-13/h2-4H,6H2,1H3,(H,17,18,20)(H2,15,16,19,21)
MWXYCXHXADPYIF-UHFFFAOYSA-N
CSID:1418649, http://www.chemspider.com/Chemical-Structure.1418649.html (accessed 18:07, May 21, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.73 (Adapted Stein & Brown method) Melting Pt (deg C): 328.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-018 (Modified Grain method) Subcooled liquid VP: 8.65E-015 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): 119.4 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12680 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.236E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -22.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8882 Biowin2 (Non-Linear Model) : 0.9365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3447 (weeks-months) Biowin4 (Primary Survey Model) : 3.2785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1811 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4962 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): 1.15E-012 Pa (8.65E-015 mm Hg) Log Koa (Koawin est ): 22.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+006 Octanol/air (Koa) model: 8.07E+009 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 = 85.3772 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 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 : 4656 Log Koc: 3.668 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 = 0.500 (BCF = 3.162) log Kow used: 0.17 (estimated) Volatilization from Water: Henry LC: 1.1E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.949E+020 hours (4.145E+019 days) Half-Life from Model Lake : 1.085E+022 hours (4.522E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.27e-009 2.97 1000 Water 45.5 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight