Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl (3R,4S)-3-acetoxy-2-oxo-4-phenyl-1-azetidinecarboxylate
O=C2N(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)[C@H]2OC(=O)C
InChI=1S/C16H19NO5/c1-10(18)21-13-12(11-8-6-5-7-9-11)17(14(13)19)15(20)22-16(2,3)4/h5-9,12-13H,1-4H3/t12-,13+/m0/s1
UXAJYQMKDOKJIF-QWHCGFSZSA-N
CSID:9718800, http://www.chemspider.com/Chemical-Structure.9718800.html (accessed 18:17, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.43 (Adapted Stein & Brown method) Melting Pt (deg C): 154.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-007 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 8.021 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.316E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -7.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7205 Biowin2 (Non-Linear Model) : 0.9442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4745 (weeks-months) Biowin4 (Primary Survey Model) : 3.4876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2606 Biowin6 (MITI Non-Linear Model): 0.0671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1690 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): 0.000521 Pa (3.91E-006 mm Hg) Log Koa (Koawin est ): 11.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00575 Octanol/air (Koa) model: 0.0469 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.172 Mackay model : 0.315 Octanol/air (Koa) model: 0.789 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3575 E-12 cm3/molecule-sec Half-Life = 0.616 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.395 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 602.5 Log Koc: 2.780 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.144 (BCF = 139.2) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 6.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.632E+006 hours (6.799E+004 days) Half-Life from Model Lake : 1.78E+007 hours (7.417E+005 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00569 14.8 1000 Water 11.4 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.3 8.1e+003 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight