Methyl 2-(2-{[(benzyloxy)carbonyl]amino}-2-propanyl)-5-hydroxy-6-oxo-1,6-dihydro-4-pyrimidinecarboxylate
CC(C)(c1[nH]c(=O)c(c(n1)C(=O)OC)O)NC(=O)OCc2ccccc2
InChI=1S/C17H19N3O6/c1-17(2,20-16(24)26-9-10-7-5-4-6-8-10)15-18-11(14(23)25-3)12(21)13(22)19-15/h4-8,21H,9H2,1-3H3,(H,20,24)(H,18,19,22)
NIVUTAZNLHLBAN-UHFFFAOYSA-N
CSID:16445129, http://www.chemspider.com/Chemical-Structure.16445129.html (accessed 13:33, Apr 18, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.10 (Adapted Stein & Brown method) Melting Pt (deg C): 202.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-011 (Modified Grain method) Subcooled liquid VP: 2.54E-009 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): 12.63 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.276E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -17.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0050 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4168 (weeks-months) Biowin4 (Primary Survey Model) : 3.6798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1201 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3301 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): 3.39E-007 Pa (2.54E-009 mm Hg) Log Koa (Koawin est ): 20.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86 Octanol/air (Koa) model: 1.49E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1792 E-12 cm3/molecule-sec Half-Life = 0.754 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5120 Log Koc: 3.709 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.468E-002 L/mol-sec Kb Half-Life at pH 8: 179.537 days Kb Half-Life at pH 7: 4.915 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.664 (BCF = 46.12) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.75E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.343E+016 hours (9.763E+014 days) Half-Life from Model Lake : 2.556E+017 hours (1.065E+016 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 1.7e-010 18.1 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.335 8.1e+003 0 Persistence Time: 1.79e+003 hr
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