Try beta.chemspider
Methyl 1,6-dimethyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1C)c2ccc(cc2)[N+](=O)[O-])C(=O)OC
InChI=1S/C14H15N3O5/c1-8-11(13(18)22-3)12(15-14(19)16(8)2)9-4-6-10(7-5-9)17(20)21/h4-7,12H,1-3H3,(H,15,19)
XFWUIELYJLHVLQ-UHFFFAOYSA-N
CSID:2131312, http://www.chemspider.com/Chemical-Structure.2131312.html (accessed 11:38, May 13, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.93 (Adapted Stein & Brown method) Melting Pt (deg C): 197.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-009 (Modified Grain method) Subcooled liquid VP: 1.76E-007 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): 329.2 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 935.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.258E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -12.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4713 Biowin2 (Non-Linear Model) : 0.5608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4951 (weeks-months) Biowin4 (Primary Survey Model) : 3.5279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0156 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2065 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): 2.35E-005 Pa (1.76E-007 mm Hg) Log Koa (Koawin est ): 14.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.128 Octanol/air (Koa) model: 51.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.822 Mackay model : 0.911 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5434 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.716 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 Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.8 Log Koc: 2.591 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.338 (BCF = 2.176) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 2.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.89E+011 hours (1.621E+010 days) Half-Life from Model Lake : 4.243E+012 hours (1.768E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.4e-007 1.59 1000 Water 35.6 900 1000 Soil 64.3 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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