Try beta.chemspider
- 9 of 9 defined stereocentres
2-Deoxy-3,4-di-C-methyl-1-C-{(1S)-1-[(4aR,5aS,6aR,12aS,12bR)-12b-methyl-1-oxo-1,5a,6,6a,11,12,12a,12b-octahydro-4H-chryseno[6,6a-b]oxiren-9-yl]ethyl}-alpha-D-threo-pentopyranose
O[C@]1(C)C[C@@](O)(OC[C@@]1(C)O)[C@@H](C)c6ccc2c(CC[C@@H]3[C@@]5(C)C(=O)/C=C\C[C@]45O[C@H]4C[C@@H]23)c6
InChI=1S/C28H36O6/c1-16(28(32)14-24(2,30)25(3,31)15-33-28)17-7-9-19-18(12-17)8-10-21-20(19)13-23-27(34-23)11-5-6-22(29)26(21,27)4/h5-7,9,12,16,20-21,23,30-32H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,23-,24+,25+,26-,27-,28+/m0/s1
PWJFVQWBQJRDTE-YHGGEORMSA-N
CSID:9245830, http://www.chemspider.com/Chemical-Structure.9245830.html (accessed 08:22, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.78 (Adapted Stein & Brown method) Melting Pt (deg C): 247.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-016 (Modified Grain method) Subcooled liquid VP: 6.21E-014 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): 9.873 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.486E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -16.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9191 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8387 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1572 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1362 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2988 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): 8.28E-012 Pa (6.21E-014 mm Hg) Log Koa (Koawin est ): 18.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+005 Octanol/air (Koa) model: 2.17E+006 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 = 130.2505 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.985 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 171.5 Log Koc: 2.234 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.118E-002 L/mol-sec Ka Half-Life at pH 7: 10.368 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.158 (BCF = 14.4) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 7.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.78E+015 hours (7.417E+013 days) Half-Life from Model Lake : 1.942E+016 hours (8.091E+014 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 5.29e-005 1.82 1000 Water 13.8 4.32e+003 1000 Soil 86.1 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.36e+003 hr
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