Try beta.chemspider
6-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-hydroxy-3-{[(4-methoxyphenyl)sulfonyl]amino}hexanamide
O=S(=O)(c1ccc(OC)cc1)NC(CCCN2/C=C\C(=O)NC2=O)CC(=O)NO
InChI=1S/C17H22N4O7S/c1-28-13-4-6-14(7-5-13)29(26,27)20-12(11-16(23)19-25)3-2-9-21-10-8-15(22)18-17(21)24/h4-8,10,12,20,25H,2-3,9,11H2,1H3,(H,19,23)(H,18,22,24)
MVVWIWGDSZFLGM-UHFFFAOYSA-N
CSID:8399801, http://www.chemspider.com/Chemical-Structure.8399801.html (accessed 23:53, May 23, 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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 788.67 (Adapted Stein & Brown method) Melting Pt (deg C): 347.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-023 (Modified Grain method) Subcooled liquid VP: 1.19E-019 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): 494 log Kow used: -0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 424.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.840E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -23.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6764 Biowin2 (Non-Linear Model) : 0.3103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1987 (months ) Biowin4 (Primary Survey Model) : 3.3096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1687 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3439 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): 1.59E-017 Pa (1.19E-019 mm Hg) Log Koa (Koawin est ): 22.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+011 Octanol/air (Koa) model: 7.1E+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 = 114.6404 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 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 : 2507 Log Koc: 3.399 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: -0.80 (estimated) Volatilization from Water: Henry LC: 1.34E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.023E+021 hours (3.76E+020 days) Half-Life from Model Lake : 9.843E+022 hours (4.101E+021 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 3.63e-005 2.21 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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