Try beta.chemspider
- 2 of 2 defined stereocentres
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-leucine
O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC(C)C
InChI=1S/C20H30N2O5/c1-13(2)11-16(18(24)25)21-17(23)15(12-14-9-7-6-8-10-14)22-19(26)27-20(3,4)5/h6-10,13,15-16H,11-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)/t15-,16-/m0/s1
WTUOGGZPHJOAND-HOTGVXAUSA-N
CSID:5292789, http://www.chemspider.com/Chemical-Structure.5292789.html (accessed 00:41, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.31 (Adapted Stein & Brown method) Melting Pt (deg C): 227.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-011 (Modified Grain method) Subcooled liquid VP: 4.39E-009 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): 5.133 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 782.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.881E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -11.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9286 Biowin2 (Non-Linear Model) : 0.9328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3615 (weeks-months) Biowin4 (Primary Survey Model) : 3.8692 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1970 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1294 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): 5.85E-007 Pa (4.39E-009 mm Hg) Log Koa (Koawin est ): 14.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6033 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2636 Log Koc: 3.421 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.075E+010 hours (4.477E+008 days) Half-Life from Model Lake : 1.172E+011 hours (4.884E+009 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.00024 6.03 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.689 8.1e+003 0 Persistence Time: 1.83e+003 hr
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