- 2 of 2 defined stereocentres
N-Benzoyl-L-alanyl-N~5~-(diaminomethylene)-L-ornithine
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)c1ccccc1
InChI=1S/C16H23N5O4/c1-10(20-14(23)11-6-3-2-4-7-11)13(22)21-12(15(24)25)8-5-9-19-16(17)18/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t10-,12-/m0/s1
FDSPJMDEWGLXKT-JQWIXIFHSA-N
CSID:4590882, http://www.chemspider.com/Chemical-Structure.4590882.html (accessed 03:03, Apr 18, 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) = -0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.01 (Adapted Stein & Brown method) Melting Pt (deg C): 271.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-011 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): 1333 log Kow used: -0.75 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.553E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.75 (KowWin est) Log Kaw used: -21.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2023 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7053 (weeks-months) Biowin4 (Primary Survey Model) : 4.1450 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1955 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7052 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 20.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 6.47E+007 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 = 73.1058 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.756 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 : 439 Log Koc: 2.642 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: -0.75 (estimated) Volatilization from Water: Henry LC: 1.65E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.633E+019 hours (2.764E+018 days) Half-Life from Model Lake : 7.236E+020 hours (3.015E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.71e-011 3.51 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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