Arginylprolylproline
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCNC(=N)N)N)C(=O)O
InChI=1S/C16H28N6O4/c17-10(4-1-7-20-16(18)19)13(23)21-8-2-5-11(21)14(24)22-9-3-6-12(22)15(25)26/h10-12H,1-9,17H2,(H,25,26)(H4,18,19,20)
YCYXHLZRUSJITQ-UHFFFAOYSA-N
CSID:14783658, http://www.chemspider.com/Chemical-Structure.14783658.html (accessed 15:54, Apr 19, 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) = -2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.99 (Adapted Stein & Brown method) Melting Pt (deg C): 324.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-015 (Modified Grain method) Subcooled liquid VP: 2.08E-011 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): 1.786e+004 log Kow used: -2.20 (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 : 3.74E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.337E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.20 (KowWin est) Log Kaw used: -22.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2190 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6656 (weeks-months) Biowin4 (Primary Survey Model) : 4.1559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3246 Biowin6 (MITI Non-Linear Model): 0.0415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6647 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): 2.77E-009 Pa (2.08E-011 mm Hg) Log Koa (Koawin est ): 20.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 1.01E+008 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 = 189.7428 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.676 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 : 644.5 Log Koc: 2.809 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: -2.20 (estimated) Volatilization from Water: Henry LC: 3.74E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.005E+021 hours (1.252E+020 days) Half-Life from Model Lake : 3.278E+022 hours (1.366E+021 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 5.97e-013 1.35 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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