Try beta.chemspider
Isopropyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccc(cc2)[N+](=O)[O-])C(=O)OC(C)C
InChI=1S/C15H17N3O5/c1-8(2)23-14(19)12-9(3)16-15(20)17-13(12)10-4-6-11(7-5-10)18(21)22/h4-8,13H,1-3H3,(H2,16,17,20)
KJWRCLGUELYADF-UHFFFAOYSA-N
CSID:2357903, http://www.chemspider.com/Chemical-Structure.2357903.html (accessed 07:37, Apr 23, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.61 (Adapted Stein & Brown method) Melting Pt (deg C): 200.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 69.05 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 430.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -13.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4647 Biowin2 (Non-Linear Model) : 0.5113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4641 (weeks-months) Biowin4 (Primary Survey Model) : 3.5076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1080 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0407 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 15.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 319 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2067 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.450 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): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 876.6 Log Koc: 2.943 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.875 (BCF = 7.493) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 2.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.958E+011 hours (2.066E+010 days) Half-Life from Model Lake : 5.409E+012 hours (2.254E+011 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 2.05e-007 1.56 1000 Water 22.1 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.0907 8.1e+003 0 Persistence Time: 1.45e+003 hr
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