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Lysylprolylleucylproline
CC(C)CC(C(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)C(CCCCN)N
InChI=1S/C22H39N5O5/c1-14(2)13-16(21(30)27-12-6-9-18(27)22(31)32)25-19(28)17-8-5-11-26(17)20(29)15(24)7-3-4-10-23/h14-18H,3-13,23-24H2,1-2H3,(H,25,28)(H,31,32)
NVLFYKPVYRKILC-UHFFFAOYSA-N
CSID:16669595, http://www.chemspider.com/Chemical-Structure.16669595.html (accessed 19:00, May 5, 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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.31 (Adapted Stein & Brown method) Melting Pt (deg C): 338.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-017 (Modified Grain method) Subcooled liquid VP: 6.1E-014 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): 102.4 log Kow used: -0.20 (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 : 1.52E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.733E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -22.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5424 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4477 (weeks-months) Biowin4 (Primary Survey Model) : 4.2817 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2295 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4941 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): 8.13E-012 Pa (6.1E-014 mm Hg) Log Koa (Koawin est ): 22.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+005 Octanol/air (Koa) model: 2.49E+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 = 148.1946 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 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 : 2.785E+004 Log Koc: 4.445 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: -0.20 (estimated) Volatilization from Water: Henry LC: 1.52E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.204E+020 hours (3.418E+019 days) Half-Life from Model Lake : 8.949E+021 hours (3.729E+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 9.06e-010 1.73 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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