Try beta.chemspider
- 2 of 2 defined stereocentres
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(2-naphthylmethyl)-L-proline
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc2ccc3ccccc3c2
InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-13-15(12-18(22)19(23)24)10-14-8-9-16-6-4-5-7-17(16)11-14/h4-9,11,15,18H,10,12-13H2,1-3H3,(H,23,24)/t15-,18+/m1/s1
MXRLDJPRHLSJSL-QAPCUYQASA-N
CSID:2042734, http://www.chemspider.com/Chemical-Structure.2042734.html (accessed 07:30, Apr 25, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.75 (Adapted Stein & Brown method) Melting Pt (deg C): 205.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-010 (Modified Grain method) Subcooled liquid VP: 6.66E-008 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): 0.6551 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.840E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -10.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6013 Biowin2 (Non-Linear Model) : 0.1777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4446 (weeks-months) Biowin4 (Primary Survey Model) : 3.6922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0726 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5010 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): 8.88E-006 Pa (6.66E-008 mm Hg) Log Koa (Koawin est ): 15.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.338 Octanol/air (Koa) model: 1.34E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8629 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.258E+004 Log Koc: 4.100 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.964E-020 L/mol-sec Kb Half-Life at pH 8: 1.118E+018 years Kb Half-Life at pH 7: 1.118E+019 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 5.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.052E+009 hours (8.549E+007 days) Half-Life from Model Lake : 2.238E+010 hours (9.326E+008 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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-005 3.38 1000 Water 7.74 900 1000 Soil 71.2 1.8e+003 1000 Sediment 21 8.1e+003 0 Persistence Time: 2.31e+003 hr
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