- 2 of 2 defined stereocentres
D-Tryptophyl-L-leucine
CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
InChI=1S/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m1/s1
LYMVXFSTACVOLP-HIFRSBDPSA-N
CSID:4932419, http://www.chemspider.com/Chemical-Structure.4932419.html (accessed 11:30, Mar 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.11 (Adapted Stein & Brown method) Melting Pt (deg C): 319.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-014 (Modified Grain method) Subcooled liquid VP: 1.91E-010 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): 226.5 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51934 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 : 4.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.709E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -16.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0878 Biowin2 (Non-Linear Model) : 0.9713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7578 (weeks ) Biowin4 (Primary Survey Model) : 3.9556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0074 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5974 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): 2.55E-008 Pa (1.91E-010 mm Hg) Log Koa (Koawin est ): 18.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 1.19E+006 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 = 258.7777 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.760 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 : 3960 Log Koc: 3.598 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: 1.91 (estimated) Volatilization from Water: Henry LC: 4.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.55E+015 hours (1.063E+014 days) Half-Life from Model Lake : 2.782E+016 hours (1.159E+015 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 9.53e-008 0.992 1000 Water 23.8 360 1000 Soil 76.1 720 1000 Sediment 0.0767 3.24e+003 0 Persistence Time: 699 hr
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