- 3 of 3 defined stereocentres
5-Oxo-L-prolyl-L-tyrosyl-L-prolinamide
O=C(N)[C@H]3N(C(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc2ccc(O)cc2)CCC3
InChI=1S/C19H24N4O5/c20-17(26)15-2-1-9-23(15)19(28)14(10-11-3-5-12(24)6-4-11)22-18(27)13-7-8-16(25)21-13/h3-6,13-15,24H,1-2,7-10H2,(H2,20,26)(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1
QFMGVKYIXZPFFF-KKUMJFAQSA-N
CSID:8127840, http://www.chemspider.com/Chemical-Structure.8127840.html (accessed 00:39, Apr 20, 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) = -0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.32 (Adapted Stein & Brown method) Melting Pt (deg C): 319.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-019 (Modified Grain method) Subcooled liquid VP: 1.17E-015 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): 977.4 log Kow used: -0.19 (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: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.960E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.19 (KowWin est) Log Kaw used: -23.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5737 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1055 (months ) Biowin4 (Primary Survey Model) : 4.0802 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1773 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5452 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): 1.56E-013 Pa (1.17E-015 mm Hg) Log Koa (Koawin est ): 23.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+007 Octanol/air (Koa) model: 6.67E+010 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 = 105.5451 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 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 : 3.987E+005 Log Koc: 5.601 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: -0.19 (estimated) Volatilization from Water: Henry LC: 5.81E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.986E+022 hours (8.275E+020 days) Half-Life from Model Lake : 2.167E+023 hours (9.028E+021 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 1.32e-009 2.43 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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