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- 3 of 3 defined stereocentres
L-Tyrosyl-L-prolyl-L-leucylglycinamide
CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)O)N
InChI=1S/C22H33N5O5/c1-13(2)10-17(20(30)25-12-19(24)29)26-21(31)18-4-3-9-27(18)22(32)16(23)11-14-5-7-15(28)8-6-14/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t16-,17-,18-/m0/s1
FEARKJXFXOBPLB-BZSNNMDCSA-N
CSID:571378, http://www.chemspider.com/Chemical-Structure.571378.html (accessed 15:43, May 21, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 767.86 (Adapted Stein & Brown method) Melting Pt (deg C): 337.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-020 (Modified Grain method) Subcooled liquid VP: 8.05E-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): 1859 log Kow used: -0.95 (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 Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.159E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -25.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6994 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9993 (months ) Biowin4 (Primary Survey Model) : 4.0382 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0188 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6062 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): 1.07E-014 Pa (8.05E-017 mm Hg) Log Koa (Koawin est ): 24.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+008 Octanol/air (Koa) model: 1.06E+012 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 = 138.9226 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.496E+006 Log Koc: 6.397 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: -0.95 (estimated) Volatilization from Water: Henry LC: 6.33E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.957E+024 hours (8.153E+022 days) Half-Life from Model Lake : 2.135E+025 hours (8.894E+023 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 2.37e-010 1.85 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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