Try beta.chemspider
- 4 of 4 defined stereocentres
Diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-1-(benzyloxy)-2-fluoroethyl]-1,2-oxazolidine-4,5-dicarboxylate
FC[C@H](OCc1ccccc1)[C@@H]2N(O[C@H](C(=O)OCC)[C@H]2C(=O)OCC)Cc3ccccc3
InChI=1S/C25H30FNO6/c1-3-30-24(28)21-22(20(15-26)32-17-19-13-9-6-10-14-19)27(16-18-11-7-5-8-12-18)33-23(21)25(29)31-4-2/h5-14,20-23H,3-4,15-17H2,1-2H3/t20-,21-,22-,23-/m0/s1
ZVVUNAOCERYNKK-MLCQCVOFSA-N
CSID:8799162, http://www.chemspider.com/Chemical-Structure.8799162.html (accessed 15:33, Jun 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.95 (Adapted Stein & Brown method) Melting Pt (deg C): 186.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-009 (Modified Grain method) Subcooled liquid VP: 5.22E-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): 0.5028 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.299E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -11.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7860 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4995 (weeks-months) Biowin4 (Primary Survey Model) : 3.6427 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1579 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2613 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): 6.96E-006 Pa (5.22E-008 mm Hg) Log Koa (Koawin est ): 15.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.431 Octanol/air (Koa) model: 498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5240 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.108E+005 Log Koc: 5.045 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.499E-005 L/mol-sec Kb Half-Life at pH 8: 337.957 years Kb Half-Life at pH 7: 3379.575 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.376 (BCF = 237.7) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+010 hours (4.432E+008 days) Half-Life from Model Lake : 1.16E+011 hours (4.835E+009 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.9e-005 2.22 1000 Water 11 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.52 8.1e+003 0 Persistence Time: 1.89e+003 hr
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