Try beta.chemspider
- 3 of 3 defined stereocentres
2-Methyl-2-propanyl [(2S,3R)-2-{[(2R)-1-acetoxy-3-hydroxy-2-propanyl]oxy}-3-(acetoxymethyl)-4-oxo-1-azetidinyl]acetate
O=C(OC(C)(C)C)CN1C(=O)[C@@H]([C@@H]1O[C@H](CO)COC(=O)C)COC(=O)C
InChI=1S/C17H27NO9/c1-10(20)24-8-12(7-19)26-16-13(9-25-11(2)21)15(23)18(16)6-14(22)27-17(3,4)5/h12-13,16,19H,6-9H2,1-5H3/t12-,13+,16+/m1/s1
SDIPKFBOPRMLLC-WWGRRREGSA-N
CSID:9903554, http://www.chemspider.com/Chemical-Structure.9903554.html (accessed 16:18, Jun 3, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.49 (Adapted Stein & Brown method) Melting Pt (deg C): 181.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-011 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 1941 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.714E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -16.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9223 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6442 (weeks-months) Biowin4 (Primary Survey Model) : 4.1445 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1157 Biowin6 (MITI Non-Linear Model): 0.9056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0558 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): 2.11E-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 17.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 4.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.1036 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.481E-001 L/mol-sec Kb Half-Life at pH 8: 14.636 days Kb Half-Life at pH 7: 146.358 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.31 (estimated) Volatilization from Water: Henry LC: 2.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.864E+015 hours (1.61E+014 days) Half-Life from Model Lake : 4.215E+016 hours (1.756E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.85e-009 2.56 1000 Water 45.1 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 991 hr
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