Try beta.chemspider
- 2 of 2 defined stereocentres
(4R)-4-(Benzyloxy)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)OCc2ccccc2
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
DGIGGVANZFKXLS-KGLIPLIRSA-N
CSID:10034876, http://www.chemspider.com/Chemical-Structure.10034876.html (accessed 11:09, May 13, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.91 (Adapted Stein & Brown method) Melting Pt (deg C): 176.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-008 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 125.3 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1199.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.758E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -11.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3436 Biowin2 (Non-Linear Model) : 0.0371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6081 (weeks-months) Biowin4 (Primary Survey Model) : 3.8050 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0138 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2348 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): 0.000257 Pa (1.93E-006 mm Hg) Log Koa (Koawin est ): 14.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 55.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.296 Mackay model : 0.483 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7317 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 113.7 Log Koc: 2.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.245E-020 L/mol-sec Kb Half-Life at pH 8: 3.517E+017 years Kb Half-Life at pH 7: 3.517E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 4.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.16E+010 hours (8.999E+008 days) Half-Life from Model Lake : 2.356E+011 hours (9.817E+009 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 6.06e-007 6.3 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
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