Try beta.chemspider
2-[(5-Acetamido-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CC(=O)NC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(cc2)S(=O)(=O)N
InChI=1S/C14H15N5O6S2/c1-7(20)16-11-12(22)18-14(19-13(11)23)26-6-10(21)17-8-2-4-9(5-3-8)27(15,24)25/h2-5,11H,6H2,1H3,(H,16,20)(H,17,21)(H2,15,24,25)(H,18,19,22,23)
PITQUPDYPIREON-UHFFFAOYSA-N
CSID:2396241, http://www.chemspider.com/Chemical-Structure.2396241.html (accessed 21:34, Apr 25, 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) = -1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 867.79 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-022 (Modified Grain method) Subcooled liquid VP: 4.43E-018 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): 5211 log Kow used: -1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.030E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.90 (KowWin est) Log Kaw used: -25.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1812 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1229 (months ) Biowin4 (Primary Survey Model) : 3.8676 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0428 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2634 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): 5.91E-016 Pa (4.43E-018 mm Hg) Log Koa (Koawin est ): 23.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E+009 Octanol/air (Koa) model: 1.29E+011 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 = 25.3946 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.054 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5658 Log Koc: 3.753 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: -1.90 (estimated) Volatilization from Water: Henry LC: 5.86E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.032E+024 hours (8.465E+022 days) Half-Life from Model Lake : 2.216E+025 hours (9.234E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.36e-009 10.1 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight