- 3 of 3 defined stereocentres
L-Prolylglycyl-L-seryl-L-alanine
C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCCN1
InChI=1S/C13H22N4O6/c1-7(13(22)23)16-12(21)9(6-18)17-10(19)5-15-11(20)8-3-2-4-14-8/h7-9,14,18H,2-6H2,1H3,(H,15,20)(H,16,21)(H,17,19)(H,22,23)/t7-,8-,9-/m0/s1
BILQVOHIQHLYRZ-CIUDSAMLSA-N
CSID:10151638, http://www.chemspider.com/Chemical-Structure.10151638.html (accessed 05:31, 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) = -2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.16 (Adapted Stein & Brown method) Melting Pt (deg C): 337.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-020 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 2.566e+004 log Kow used: -2.12 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.12 (KowWin est) Log Kaw used: -23.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6060 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8555 (weeks ) Biowin4 (Primary Survey Model) : 4.5457 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5544 Biowin6 (MITI Non-Linear Model): 0.2244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0506 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.87E-015 Pa (4.4E-017 mm Hg) Log Koa (Koawin est ): 21.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E+008 Octanol/air (Koa) model: 7.89E+008 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 = 130.5131 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 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 : 10 Log Koc: 1.000 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: -2.12 (estimated) Volatilization from Water: Henry LC: 5.77E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+022 hours (7.684E+020 days) Half-Life from Model Lake : 2.012E+023 hours (8.383E+021 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 7.99e-008 1.97 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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