Try beta.chemspider
- 2 of 2 defined stereocentres
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl-L-phenylalanine
O=C(O)[C@@H](NC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)Cc2ccccc2
InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)21-11-7-10-15(21)16(22)20-14(17(23)24)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
JYOQCCFYSJPSLC-GJZGRUSLSA-N
CSID:5382855, http://www.chemspider.com/Chemical-Structure.5382855.html (accessed 17:30, May 16, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.67 (Adapted Stein & Brown method) Melting Pt (deg C): 226.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-011 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 21.41 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2622.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.439E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -11.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9362 Biowin2 (Non-Linear Model) : 0.9458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3970 (weeks-months) Biowin4 (Primary Survey Model) : 3.8924 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0266 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9852 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): 6.45E-007 Pa (4.84E-009 mm Hg) Log Koa (Koawin est ): 14.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65 Octanol/air (Koa) model: 63.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4298 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.175 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 : 1364 Log Koc: 3.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.399E-018 L/mol-sec Kb Half-Life at pH 8: 1.570E+016 years Kb Half-Life at pH 7: 1.570E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 5.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.915E+010 hours (7.98E+008 days) Half-Life from Model Lake : 2.089E+011 hours (8.705E+009 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.000126 6.35 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.74e+003 hr
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