Try beta.chemspider
- 2 of 2 defined stereocentres
Allyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threoninate
C[C@H]([C@@H](C(=O)OCC=C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O
InChI=1S/C22H23NO5/c1-3-12-27-21(25)20(14(2)24)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h3-11,14,19-20,24H,1,12-13H2,2H3,(H,23,26)/t14-,20+/m1/s1
GLXCMMPBFKKXPV-VLIAUNLRSA-N
CSID:9649324, http://www.chemspider.com/Chemical-Structure.9649324.html (accessed 11:22, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.73 (Adapted Stein & Brown method) Melting Pt (deg C): 185.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 6.27E-010 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): 0.2993 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0331 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5349 (weeks-months) Biowin4 (Primary Survey Model) : 3.7809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1112 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2840 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): 8.36E-008 Pa (6.27E-010 mm Hg) Log Koa (Koawin est ): 16.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.9 Octanol/air (Koa) model: 1.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8953 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.143 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6871 Log Koc: 3.837 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec Kb Half-Life at pH 8: 63.968 days Kb Half-Life at pH 7: 1.751 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.368 (BCF = 23.34) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+012 hours (4.538E+010 days) Half-Life from Model Lake : 1.188E+013 hours (4.95E+011 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 1.38e-005 3.61 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.899 8.1e+003 0 Persistence Time: 1.84e+003 hr
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