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4-Carbamoyl-2-nitrobenzyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
Cc1c(c(on1)N)C(=O)OCc2ccc(cc2[N+](=O)[O-])C(=O)N
InChI=1S/C13H12N4O6/c1-6-10(12(15)23-16-6)13(19)22-5-8-3-2-7(11(14)18)4-9(8)17(20)21/h2-4H,5,15H2,1H3,(H2,14,18)
YMLUBWONOWSPOR-UHFFFAOYSA-N
CSID:18222232, http://www.chemspider.com/Chemical-Structure.18222232.html (accessed 03:34, Jul 9, 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) = -2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.81 (Adapted Stein & Brown method) Melting Pt (deg C): 299.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-019 (Modified Grain method) Subcooled liquid VP: 2.7E-016 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): 3.761e+004 log Kow used: -2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0849e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.630E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.25 (KowWin est) Log Kaw used: -27.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7998 Biowin2 (Non-Linear Model) : 0.9799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3654 (weeks-months) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0702 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9409 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): 3.6E-014 Pa (2.7E-016 mm Hg) Log Koa (Koawin est ): 25.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+007 Octanol/air (Koa) model: 6.55E+012 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 = 13.6747 E-12 cm3/molecule-sec Half-Life = 0.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.386 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1213 Log Koc: 3.084 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.25 (estimated) Volatilization from Water: Henry LC: 5.16E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+026 hours (8.474E+024 days) Half-Life from Model Lake : 2.219E+027 hours (9.244E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.38e-013 18.8 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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