Try beta.chemspider
- 4 of 4 defined stereocentres
2-Methyl-2-propanyl (1S,2R,4S,5R)-7-oxo-3-oxa-6-azatricyclo[3.2.1.0~2,4~]octane-6-carboxylate
CC(C)(C)OC(=O)N1[C@@H]2C[C@H](C1=O)[C@@H]3[C@H]2O3
InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-6-4-5(9(12)13)7-8(6)15-7/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1
CKSVPIZNXAIFIN-OSMVPFSASA-N
CSID:10005738, http://www.chemspider.com/Chemical-Structure.10005738.html (accessed 13:53, Jul 1, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.03 (Adapted Stein & Brown method) Melting Pt (deg C): 133.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-005 (Modified Grain method) Subcooled liquid VP: 0.000147 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): 1.339e+004 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3397.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.656E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -7.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1090 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4806 (weeks-months) Biowin4 (Primary Survey Model) : 3.3596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1819 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0437 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): 0.0196 Pa (0.000147 mm Hg) Log Koa (Koawin est ): 8.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000153 Octanol/air (Koa) model: 2.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0055 Mackay model : 0.0121 Octanol/air (Koa) model: 0.00231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8234 E-12 cm3/molecule-sec Half-Life = 0.905 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.11 Log Koc: 1.324 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.806E-019 L/mol-sec Kb Half-Life at pH 8: 5.770E+016 years Kb Half-Life at pH 7: 5.770E+017 years Total Ka (acid-catalyzed) at 25 deg C : 1.309E-001 L/mol-sec Ka Half-Life at pH 7: 1.678 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 5.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+006 hours (6.269E+004 days) Half-Life from Model Lake : 1.641E+007 hours (6.839E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.008 21.7 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 994 hr
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