Threonylisoleucylseryllysine
CCC(C)C(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)O)N
InChI=1S/C19H37N5O7/c1-4-10(2)15(24-17(28)14(21)11(3)26)18(29)23-13(9-25)16(27)22-12(19(30)31)7-5-6-8-20/h10-15,25-26H,4-9,20-21H2,1-3H3,(H,22,27)(H,23,29)(H,24,28)(H,30,31)
XGQVQAJDKVVHCY-UHFFFAOYSA-N
CSID:16707617, http://www.chemspider.com/Chemical-Structure.16707617.html (accessed 16:07, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 818.62 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-025 (Modified Grain method) Subcooled liquid VP: 1.57E-021 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): 353.5 log Kow used: -0.78 (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 Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.097E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -28.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8627 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7810 (weeks ) Biowin4 (Primary Survey Model) : 4.5494 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3243 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1385 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): 2.09E-019 Pa (1.57E-021 mm Hg) Log Koa (Koawin est ): 27.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+013 Octanol/air (Koa) model: 6.11E+014 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 = 163.0666 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 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 : 19.75 Log Koc: 1.296 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: -0.78 (estimated) Volatilization from Water: Henry LC: 1.63E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.599E+026 hours (3.166E+025 days) Half-Life from Model Lake : 8.29E+027 hours (3.454E+026 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 6.92e-008 1.57 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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