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Cysteinylarginylarginine
C(CC(C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CS)N)CNC(=N)N
InChI=1S/C15H31N9O4S/c16-8(7-29)11(25)23-9(3-1-5-21-14(17)18)12(26)24-10(13(27)28)4-2-6-22-15(19)20/h8-10,29H,1-7,16H2,(H,23,25)(H,24,26)(H,27,28)(H4,17,18,21)(H4,19,20,22)
UKVGHFORADMBEN-UHFFFAOYSA-N
CSID:16569979, http://www.chemspider.com/Chemical-Structure.16569979.html (accessed 13:32, Apr 29, 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) = -3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 797.89 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-020 (Modified Grain method) Subcooled liquid VP: 3.73E-016 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): 1.486e+005 log Kow used: -3.75 (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 Thiols(mercaptans)-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.88E-036 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.795E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.75 (KowWin est) Log Kaw used: -33.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1880 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5217 (weeks-months) Biowin4 (Primary Survey Model) : 4.0620 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0840 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2512 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): 4.97E-014 Pa (3.73E-016 mm Hg) Log Koa (Koawin est ): 29.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+007 Octanol/air (Koa) model: 1.08E+017 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 = 322.8387 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.854 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 : 2246 Log Koc: 3.351 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: -3.75 (estimated) Volatilization from Water: Henry LC: 9.88E-036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.234E+032 hours (5.141E+030 days) Half-Life from Model Lake : 1.346E+033 hours (5.608E+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 1.05e-018 0.795 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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