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2-(Methylsulfanyl)ethyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccc(c(c2)[N+](=O)[O-])O)C(=O)OCCSC
InChI=1S/C15H17N3O6S/c1-8-12(14(20)24-5-6-25-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)
MTZHBAGXNWIUHY-UHFFFAOYSA-N
CSID:2130938, http://www.chemspider.com/Chemical-Structure.2130938.html (accessed 11:24, May 5, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.70 (Adapted Stein & Brown method) Melting Pt (deg C): 235.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-013 (Modified Grain method) Subcooled liquid VP: 1.6E-010 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): 137.9 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 419.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.029E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -15.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5576 Biowin2 (Non-Linear Model) : 0.5674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4143 (weeks-months) Biowin4 (Primary Survey Model) : 3.4780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0459 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5142 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): 2.13E-008 Pa (1.6E-010 mm Hg) Log Koa (Koawin est ): 17.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 141 Octanol/air (Koa) model: 6.93E+004 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 = 51.9020 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.473 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 3189 Log Koc: 3.504 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.695 (BCF = 4.953) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 5.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.008E+014 hours (8.365E+012 days) Half-Life from Model Lake : 2.19E+015 hours (9.125E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 4.98e-007 1.43 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.33e+003 hr
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