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N~2~-Acetyl-N~5~-(diaminomethylene)ornithylglycyl-N-benzyl-alpha-asparagine
O=C(NC(C(=O)NCC(=O)NC(C(=O)NCc1ccccc1)CC(=O)O)CCC/N=C(\N)N)C
InChI=1S/C21H31N7O6/c1-13(29)27-15(8-5-9-24-21(22)23)19(33)26-12-17(30)28-16(10-18(31)32)20(34)25-11-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,25,34)(H,26,33)(H,27,29)(H,28,30)(H,31,32)(H4,22,23,24)
MQWNEYYLINCHNY-UHFFFAOYSA-N
CSID:8045327, http://www.chemspider.com/Chemical-Structure.8045327.html (accessed 13:27, May 20, 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) = -2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 877.51 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-022 (Modified Grain method) Subcooled liquid VP: 2.38E-018 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): 4651 log Kow used: -2.32 (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-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.282E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.32 (KowWin est) Log Kaw used: -33.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5616 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3137 (weeks-months) Biowin4 (Primary Survey Model) : 4.3710 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1107 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7963 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): 3.17E-016 Pa (2.38E-018 mm Hg) Log Koa (Koawin est ): 30.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+009 Octanol/air (Koa) model: 1.93E+018 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 = 100.6179 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.276 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 : 1.131E+005 Log Koc: 5.054 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.32 (estimated) Volatilization from Water: Henry LC: 1.49E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.587E+031 hours (3.578E+030 days) Half-Life from Model Lake : 9.367E+032 hours (3.903E+031 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 2.48e-016 2.55 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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