2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Cc1c(c([nH]c1C(=O)OCC(=O)c2c(n(c(=O)n(c2=O)C)C)N)C)C(=O)C
InChI=1S/C17H20N4O6/c1-7-11(9(3)22)8(2)19-13(7)16(25)27-6-10(23)12-14(18)20(4)17(26)21(5)15(12)24/h19H,6,18H2,1-5H3
ZNUGKFDEZLVDFZ-UHFFFAOYSA-N
CSID:1789902, http://www.chemspider.com/Chemical-Structure.1789902.html (accessed 12:51, Apr 19, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.63 (Adapted Stein & Brown method) Melting Pt (deg C): 260.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-013 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 156.1 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28298 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 : 1.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.298E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -20.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0194 Biowin2 (Non-Linear Model) : 0.9570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3374 (weeks-months) Biowin4 (Primary Survey Model) : 3.3955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3385 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5548 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): 8.4E-009 Pa (6.3E-011 mm Hg) Log Koa (Koawin est ): 20.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 357 Octanol/air (Koa) model: 5.65E+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 = 110.6098 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.160 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 14.26 Log Koc: 1.154 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.15 (estimated) Volatilization from Water: Henry LC: 1.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.572E+018 hours (3.155E+017 days) Half-Life from Model Lake : 8.261E+019 hours (3.442E+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 5.24e-011 2.29 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 985 hr
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