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Threonylleucylarginine
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C(C)O)N
InChI=1S/C16H32N6O5/c1-8(2)7-11(22-14(25)12(17)9(3)23)13(24)21-10(15(26)27)5-4-6-20-16(18)19/h8-12,23H,4-7,17H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)
AMXMBCAXAZUCFA-UHFFFAOYSA-N
CSID:16574762, http://www.chemspider.com/Chemical-Structure.16574762.html (accessed 01:17, Jul 8, 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) = -1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.67 (Adapted Stein & Brown method) Melting Pt (deg C): 337.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-020 (Modified Grain method) Subcooled liquid VP: 5.3E-017 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): 2419 log Kow used: -1.33 (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 : 2.57E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.191E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.33 (KowWin est) Log Kaw used: -26.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3682 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7813 (weeks ) Biowin4 (Primary Survey Model) : 4.2564 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1308 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7668 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): 7.07E-015 Pa (5.3E-017 mm Hg) Log Koa (Koawin est ): 25.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+008 Octanol/air (Koa) model: 1.09E+013 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 = 195.3384 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 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 : 40.3 Log Koc: 1.605 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: -1.33 (estimated) Volatilization from Water: Henry LC: 2.57E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.49E+025 hours (1.871E+024 days) Half-Life from Model Lake : 4.898E+026 hours (2.041E+025 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 2.94e-011 1.31 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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