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Threonylglycyllysyltryptophan
CC(C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)N)O
InChI=1S/C23H34N6O6/c1-13(30)20(25)22(33)27-12-19(31)28-17(8-4-5-9-24)21(32)29-18(23(34)35)10-14-11-26-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,17-18,20,26,30H,4-5,8-10,12,24-25H2,1H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35)
WBSPSRONUMSPAQ-UHFFFAOYSA-N
CSID:16706743, http://www.chemspider.com/Chemical-Structure.16706743.html (accessed 00:53, Jun 6, 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) = -0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 909.68 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-027 (Modified Grain method) Subcooled liquid VP: 1.09E-023 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): 184.5 log Kow used: -0.77 (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 : 1.90E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.487E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.77 (KowWin est) Log Kaw used: -32.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7382 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4511 (weeks-months) Biowin4 (Primary Survey Model) : 4.2893 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0717 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4054 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): 1.45E-021 Pa (1.09E-023 mm Hg) Log Koa (Koawin est ): 31.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+015 Octanol/air (Koa) model: 5.37E+018 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 = 339.1385 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.708 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 : 8985 Log Koc: 3.954 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: -0.77 (estimated) Volatilization from Water: Henry LC: 1.9E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.825E+030 hours (2.844E+029 days) Half-Life from Model Lake : 7.446E+031 hours (3.102E+030 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 6.86e-010 0.757 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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