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- 3 of 3 defined stereocentres
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-isoleucyl-N-methyl-L-valine
O=C(OC(C)(C)C)N[C@H](C(=O)N([C@H](C(=O)O)C(C)C)C)[C@@H](C)CC
InChI=1S/C17H32N2O5/c1-9-11(4)12(18-16(23)24-17(5,6)7)14(20)19(8)13(10(2)3)15(21)22/h10-13H,9H2,1-8H3,(H,18,23)(H,21,22)/t11-,12-,13-/m0/s1
OCWJGYPURRCUDK-AVGNSLFASA-N
CSID:9902367, http://www.chemspider.com/Chemical-Structure.9902367.html (accessed 00:08, Jul 6, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.46 (Adapted Stein & Brown method) Melting Pt (deg C): 176.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-006 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): 26.25 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.560E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -9.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7620 Biowin2 (Non-Linear Model) : 0.6766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4895 (weeks-months) Biowin4 (Primary Survey Model) : 3.9820 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1307 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1532 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 12.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 0.782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5497 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.6 Log Koc: 2.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 5.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.139E+008 hours (8.913E+006 days) Half-Life from Model Lake : 2.334E+009 hours (9.723E+007 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 7.53e-005 4.79 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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