Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (3S,7R,7aS)-3-{(2S)-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl}-7-methoxy-7,7a-dimethyl-5-oxotetrahydro[1,3]oxazolo[4,3-b][1,3]oxazole-3-carbox ylate
C[C@@]1([C@](OC(=O)N1[C@@H](C[C@]2(CO[C@@]3(N2C(=O)O[C@@]3(C)OC)C)C(=O)OC)C(=O)OC)(C)OC)O
InChI=1S/C20H30N2O12/c1-16(27)18(3,30-7)33-14(25)21(16)11(12(23)28-5)9-20(13(24)29-6)10-32-17(2)19(4,31-8)34-15(26)22(17)20/h11,27H,9-10H2,1-8H3/t11-,16-,17-,18+,19+,20-/m0/s1
YEDIUJUNRMMGHW-IERDWITRSA-N
CSID:20573491, http://www.chemspider.com/Chemical-Structure.20573491.html (accessed 13:12, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.91 (Adapted Stein & Brown method) Melting Pt (deg C): 247.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-015 (Modified Grain method) Subcooled liquid VP: 9.69E-013 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): 0.2774 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4103e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.747E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -18.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9402 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2157 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2178 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1596 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): 1.29E-010 Pa (9.69E-013 mm Hg) Log Koa (Koawin est ): 22.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+004 Octanol/air (Koa) model: 3.64E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0252 E-12 cm3/molecule-sec Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.105 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.431 (BCF = 269.9) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.94E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.684E+016 hours (2.785E+015 days) Half-Life from Model Lake : 7.291E+017 hours (3.038E+016 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4.93e-008 12.2 1000 Water 3.98 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.05 3.89e+004 0 Persistence Time: 8.17e+003 hr
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