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Lysylphenylalanylglutamic acid
c1ccc(cc1)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)N
InChI=1S/C20H30N4O6/c21-11-5-4-8-14(22)18(27)24-16(12-13-6-2-1-3-7-13)19(28)23-15(20(29)30)9-10-17(25)26/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H,23,28)(H,24,27)(H,25,26)(H,29,30)
ZJSZPXISKMDJKQ-UHFFFAOYSA-N
CSID:16572888, http://www.chemspider.com/Chemical-Structure.16572888.html (accessed 07:52, Apr 26, 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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.18 (Adapted Stein & Brown method) Melting Pt (deg C): 344.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-018 (Modified Grain method) Subcooled liquid VP: 4.8E-015 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): 524.5 log Kow used: -0.80 (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 : 3.54E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.166E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -23.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6025 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8824 (weeks ) Biowin4 (Primary Survey Model) : 4.4431 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2673 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2939 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): 6.4E-013 Pa (4.8E-015 mm Hg) Log Koa (Koawin est ): 23.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+006 Octanol/air (Koa) model: 2.69E+010 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 = 114.1117 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 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 : 2.11E+004 Log Koc: 4.324 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: -0.80 (estimated) Volatilization from Water: Henry LC: 3.54E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.4E+022 hours (1.416E+021 days) Half-Life from Model Lake : 3.709E+023 hours (1.545E+022 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 4.72e-010 2.25 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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