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N-(4-{[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]amino}phenyl)acetamide
CC(=O)Nc1ccc(cc1)NS(=O)(=O)c2cn(c(=O)n(c2=O)C)C
InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)16-24(22,23)12-8-17(2)14(21)18(3)13(12)20/h4-8,16H,1-3H3,(H,15,19)
FZBBVVMXFCIJSC-UHFFFAOYSA-N
CSID:4470106, http://www.chemspider.com/Chemical-Structure.4470106.html (accessed 09:56, May 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.59 (Adapted Stein & Brown method) Melting Pt (deg C): 274.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-014 (Modified Grain method) Subcooled liquid VP: 1.1E-011 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): 39.46 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 385.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.326E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -17.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7899 Biowin2 (Non-Linear Model) : 0.6674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3663 (weeks-months) Biowin4 (Primary Survey Model) : 3.5448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1692 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4258 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): 1.47E-009 Pa (1.1E-011 mm Hg) Log Koa (Koawin est ): 19.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+003 Octanol/air (Koa) model: 4.94E+006 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 = 43.7814 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.932 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 : 73.46 Log Koc: 1.866 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 = 0.319 (BCF = 2.086) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 2.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.327E+016 hours (1.803E+015 days) Half-Life from Model Lake : 4.72E+017 hours (1.967E+016 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 4.8e-008 5.65 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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