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Alanylhistidyllysylproline
CC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)O)N
InChI=1S/C20H33N7O5/c1-12(22)17(28)26-15(9-13-10-23-11-24-13)18(29)25-14(5-2-3-7-21)19(30)27-8-4-6-16(27)20(31)32/h10-12,14-16H,2-9,21-22H2,1H3,(H,23,24)(H,25,29)(H,26,28)(H,31,32)
IJPBUIXDOQXLCJ-UHFFFAOYSA-N
CSID:16579519, http://www.chemspider.com/Chemical-Structure.16579519.html (accessed 15:11, May 23, 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) = -1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 856.18 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-021 (Modified Grain method) Subcooled liquid VP: 9.29E-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): 2080 log Kow used: -1.71 (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 Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.170E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.71 (KowWin est) Log Kaw used: -26.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5981 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3774 (weeks-months) Biowin4 (Primary Survey Model) : 4.2162 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0749 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4326 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): 1.24E-015 Pa (9.29E-018 mm Hg) Log Koa (Koawin est ): 25.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+009 Octanol/air (Koa) model: 4.12E+012 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 = 217.8640 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 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 : 4391 Log Koc: 3.643 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: -1.71 (estimated) Volatilization from Water: Henry LC: 2.84E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.381E+025 hours (1.825E+024 days) Half-Life from Model Lake : 4.779E+026 hours (1.991E+025 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 1.21e-010 1.18 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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