Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,5R)-2,2-Dimethyl-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CC1(N([C@H]([C@@H](O1)C(=O)O)c2ccccc2)C(=O)OC(C)(C)C)C
InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
VAHXMEZCPGHDBJ-QWHCGFSZSA-N
CSID:9144496, http://www.chemspider.com/Chemical-Structure.9144496.html (accessed 18:54, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.10 (Adapted Stein & Brown method) Melting Pt (deg C): 174.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-008 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 13.24 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 383.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.539E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -10.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1596 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3960 (weeks-months) Biowin4 (Primary Survey Model) : 3.6515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0763 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4871 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): 0.000379 Pa (2.84E-006 mm Hg) Log Koa (Koawin est ): 14.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00792 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.222 Mackay model : 0.388 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7403 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.56 Log Koc: 1.932 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.216E-020 L/mol-sec Kb Half-Life at pH 8: 3.044E+017 years Kb Half-Life at pH 7: 3.044E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 3.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.051E+009 hours (1.271E+008 days) Half-Life from Model Lake : 3.329E+010 hours (1.387E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 3.45e-006 9.25 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.61 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight