(E)-N~5~-[Amino({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methylene]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}ornithine
CC(C)(C)OC(=O)NC(CCC/N=C(\N)/NC(=O)OC(C)(C)C)C(=O)O
InChI=1S/C16H30N4O6/c1-15(2,3)25-13(23)19-10(11(21)22)8-7-9-18-12(17)20-14(24)26-16(4,5)6/h10H,7-9H2,1-6H3,(H,19,23)(H,21,22)(H3,17,18,20,24)
OQWAHTOOZRMPBJ-UHFFFAOYSA-N
CSID:295483, http://www.chemspider.com/Chemical-Structure.295483.html (accessed 03:26, Apr 19, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.01 (Adapted Stein & Brown method) Melting Pt (deg C): 175.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-008 (Modified Grain method) Subcooled liquid VP: 4.38E-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): 208.2 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.887E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -16.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4332 Biowin2 (Non-Linear Model) : 0.0434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2187 (months ) Biowin4 (Primary Survey Model) : 3.7735 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0723 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2109 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): 5.84E-005 Pa (4.38E-007 mm Hg) Log Koa (Koawin est ): 18.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0514 Octanol/air (Koa) model: 2.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.65 Mackay model : 0.804 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3210 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.832 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 464.8 Log Koc: 2.667 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.857E-006 L/mol-sec Kb Half-Life at pH 8: 2228.240 years Kb Half-Life at pH 7: 2.228E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 2.09E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.421E+014 hours (2.259E+013 days) Half-Life from Model Lake : 5.914E+015 hours (2.464E+014 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 5.12e-011 5.66 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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