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- 2 of 2 defined stereocentres
N~6~-L-Histidyl-N~2~-(4-nitrobenzoyl)-D-lysine
[O-][N+](=O)c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCCCNC(=O)[C@@H](N)Cc2cncn2
InChI=1S/C19H24N6O6/c20-15(9-13-10-21-11-23-13)18(27)22-8-2-1-3-16(19(28)29)24-17(26)12-4-6-14(7-5-12)25(30)31/h4-7,10-11,15-16H,1-3,8-9,20H2,(H,21,23)(H,22,27)(H,24,26)(H,28,29)/t15-,16+/m0/s1
CQBMWBPKHOLIAU-JKSUJKDBSA-N
CSID:9341449, http://www.chemspider.com/Chemical-Structure.9341449.html (accessed 18:55, May 21, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 832.25 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-021 (Modified Grain method) Subcooled liquid VP: 4.25E-017 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): 61.7 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6233e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.654E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -22.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9381 Biowin2 (Non-Linear Model) : 0.8882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2797 (weeks-months) Biowin4 (Primary Survey Model) : 3.8866 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2043 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0718 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): 5.67E-015 Pa (4.25E-017 mm Hg) Log Koa (Koawin est ): 22.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29E+008 Octanol/air (Koa) model: 4.83E+009 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 = 158.7031 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 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 : 558.6 Log Koc: 2.747 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: -0.24 (estimated) Volatilization from Water: Henry LC: 7.16E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.7E+021 hours (7.085E+019 days) Half-Life from Model Lake : 1.855E+022 hours (7.729E+020 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 6.64e-007 1.62 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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