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Methyl (E)-N~5~-[amino(nitroamino)methylene]-N~2~-({2-[(methylamino)methyl]-1,3-oxazol-4-yl}carbonyl)ornithinate
CNCc1nc(co1)C(=O)NC(CCC/N=C(\N)/N[N+](=O)[O-])C(=O)OC
InChI=1S/C13H21N7O6/c1-15-6-10-17-9(7-26-10)11(21)18-8(12(22)25-2)4-3-5-16-13(14)19-20(23)24/h7-8,15H,3-6H2,1-2H3,(H,18,21)(H3,14,16,19)
VLEDUVXQXNOHAU-UHFFFAOYSA-N
CSID:2560642, http://www.chemspider.com/Chemical-Structure.2560642.html (accessed 06:49, Jul 6, 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): 546.70 (Adapted Stein & Brown method) Melting Pt (deg C): 234.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-012 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 7925 log Kow used: -1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.049E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -24.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1089 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4890 (weeks-months) Biowin4 (Primary Survey Model) : 3.7896 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1619 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2676 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): 2.36E-007 Pa (1.77E-009 mm Hg) Log Koa (Koawin est ): 22.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.7 Octanol/air (Koa) model: 3.94E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3494 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2737 Log Koc: 3.437 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.735E-003 L/mol-sec Kb Half-Life at pH 8: 12.656 years Kb Half-Life at pH 7: 126.559 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.81 (estimated) Volatilization from Water: Henry LC: 2.36E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.781E+022 hours (1.992E+021 days) Half-Life from Model Lake : 5.215E+023 hours (2.173E+022 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 2.58e-016 2.31 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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