Try beta.chemspider
Histidyl-alpha-glutamylhistidylalanine
CC(C(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]cn2)N
InChI=1S/C20H28N8O7/c1-10(20(34)35)26-19(33)15(5-12-7-23-9-25-12)28-18(32)14(2-3-16(29)30)27-17(31)13(21)4-11-6-22-8-24-11/h6-10,13-15H,2-5,21H2,1H3,(H,22,24)(H,23,25)(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)
NXSGWUSKADIKOM-UHFFFAOYSA-N
CSID:16642041, http://www.chemspider.com/Chemical-Structure.16642041.html (accessed 09:45, Aug 7, 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) = -3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 973.27 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-025 (Modified Grain method) Subcooled liquid VP: 4.96E-021 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): 2.987e+004 log Kow used: -3.37 (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 : 5.09E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.37 (KowWin est) Log Kaw used: -32.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5521 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5521 (weeks-months) Biowin4 (Primary Survey Model) : 4.4308 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1595 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6330 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): 6.61E-019 Pa (4.96E-021 mm Hg) Log Koa (Koawin est ): 29.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54E+012 Octanol/air (Koa) model: 5.04E+016 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 = 267.5280 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.786 Min 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 : 4255 Log Koc: 3.629 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: -3.37 (estimated) Volatilization from Water: Henry LC: 5.09E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.553E+031 hours (1.064E+030 days) Half-Life from Model Lake : 2.785E+032 hours (1.16E+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 4.07e-013 0.96 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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