Try beta.chemspider
- 1 of 2 defined stereocentres
1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-[(2-methyl-2-propanyl)oxy]-L-proline
O=C(OCC3c1ccccc1c2ccccc23)N4[C@H](C(=O)O)CC(OC(C)(C)C)C4
InChI=1S/C24H27NO5/c1-24(2,3)30-15-12-21(22(26)27)25(13-15)23(28)29-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,27)/t15?,21-/m0/s1
WPBXBYOKQUEIDW-FXMQYSIJSA-N
CSID:5291891, http://www.chemspider.com/Chemical-Structure.5291891.html (accessed 15:55, Jun 14, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.59 (Adapted Stein & Brown method) Melting Pt (deg C): 229.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-011 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 0.1194 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.837E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -13.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2282 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3165 (weeks-months) Biowin4 (Primary Survey Model) : 3.6044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1283 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7873 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): 4.55E-007 Pa (3.41E-009 mm Hg) Log Koa (Koawin est ): 17.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6 Octanol/air (Koa) model: 6E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3093 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8087 Log Koc: 3.908 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: 4.26 (estimated) Volatilization from Water: Henry LC: 1.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.51E+011 hours (2.712E+010 days) Half-Life from Model Lake : 7.102E+012 hours (2.959E+011 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 5.09e-006 5.54 1000 Water 10.5 900 1000 Soil 84.9 1.8e+003 1000 Sediment 4.55 8.1e+003 0 Persistence Time: 1.93e+003 hr
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