Try beta.chemspider
- 5 of 5 defined stereocentres
(3aS,4R,5R,6S,6aS)-6-(Acetoxymethyl)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazole-4,5-diyl diacetate
CC(=O)OCC1C2C(C(C1OC(=O)C)OC(=O)C)NC(=O)O2
InChI=1S/C13H17NO8/c1-5(15)19-4-8-10-9(14-13(18)22-10)12(21-7(3)17)11(8)20-6(2)16/h8-12H,4H2,1-3H3,(H,14,18)/t8-,9-,10-,11+,12+/m0/s1
FPTJXUIAFHINBX-KKJSVHSVSA-N
CSID:9274225, http://www.chemspider.com/Chemical-Structure.9274225.html (accessed 04:54, May 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.15 (Adapted Stein & Brown method) Melting Pt (deg C): 128.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-007 (Modified Grain method) Subcooled liquid VP: 4.7E-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): 6641 log Kow used: 0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.736E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -13.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1995 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8764 (weeks ) Biowin4 (Primary Survey Model) : 4.2734 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8748 Biowin6 (MITI Non-Linear Model): 0.7353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3362 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000627 Pa (4.7E-006 mm Hg) Log Koa (Koawin est ): 13.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00479 Octanol/air (Koa) model: 13.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.277 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7729 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 212.9 Log Koc: 2.328 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.21 (estimated) Volatilization from Water: Henry LC: 7.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+012 hours (6.118E+010 days) Half-Life from Model Lake : 1.602E+013 hours (6.674E+011 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 1.98e-008 9.24 1000 Water 38.2 360 1000 Soil 61.8 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 585 hr
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