Try beta.chemspider
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 2-methoxy-5-sulfamoylbenzoate
Cn1c(c(c(=O)n(c1=O)C)C(=O)COC(=O)c2cc(ccc2OC)S(=O)(=O)N)N
InChI=1S/C16H18N4O8S/c1-19-13(17)12(14(22)20(2)16(19)24)10(21)7-28-15(23)9-6-8(29(18,25)26)4-5-11(9)27-3/h4-6H,7,17H2,1-3H3,(H2,18,25,26)
ZPPVUEBREPEOLG-UHFFFAOYSA-N
CSID:4029765, http://www.chemspider.com/Chemical-Structure.4029765.html (accessed 15:37, 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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.29 (Adapted Stein & Brown method) Melting Pt (deg C): 286.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-015 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 276.3 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.523E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -20.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0113 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3409 (weeks-months) Biowin4 (Primary Survey Model) : 3.5597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2089 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4723 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): 2.88E-010 Pa (2.16E-012 mm Hg) Log Koa (Koawin est ): 19.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+004 Octanol/air (Koa) model: 1.02E+007 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 = 40.0258 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.207 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 : 22.04 Log Koc: 1.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.772E+000 L/mol-sec Kb Half-Life at pH 8: 1.390 days Kb Half-Life at pH 7: 13.899 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.50 (estimated) Volatilization from Water: Henry LC: 1.86E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.5E+018 hours (2.708E+017 days) Half-Life from Model Lake : 7.091E+019 hours (2.955E+018 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 2.23e-009 6.16 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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