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- 2 of 2 defined stereocentres
Glycyl-L-seryl-O-octanoyl-L-serinamide
CCCCCCCC(=O)OC[C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)CN
InChI=1S/C16H30N4O6/c1-2-3-4-5-6-7-14(23)26-10-12(15(18)24)20-16(25)11(9-21)19-13(22)8-17/h11-12,21H,2-10,17H2,1H3,(H2,18,24)(H,19,22)(H,20,25)/t11-,12-/m0/s1
GKMGUJNDOWMWRA-RYUDHWBXSA-N
CSID:8913506, http://www.chemspider.com/Chemical-Structure.8913506.html (accessed 15:16, Apr 26, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.73 (Adapted Stein & Brown method) Melting Pt (deg C): 290.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-018 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 1643 log Kow used: -1.03 (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 Esters Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.748E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -22.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7949 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8320 (weeks ) Biowin4 (Primary Survey Model) : 4.5946 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8600 Biowin6 (MITI Non-Linear Model): 0.7729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8807 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): 1.48E-013 Pa (1.11E-015 mm Hg) Log Koa (Koawin est ): 21.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+007 Octanol/air (Koa) model: 4.15E+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 = 81.2315 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.580 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 : 232.5 Log Koc: 2.366 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec Kb Half-Life at pH 8: 234.845 days Kb Half-Life at pH 7: 6.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.03 (estimated) Volatilization from Water: Henry LC: 1.35E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.392E+020 hours (3.497E+019 days) Half-Life from Model Lake : 9.155E+021 hours (3.815E+020 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 5.42e-008 3.16 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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