Try beta.chemspider
- 5 of 5 defined stereocentres
(6R)-3-Acetamido-6-(acetoxymethyl)-4,5-di-O-acetyl-2,6-anhydro-1-cyclohexyl-3-deoxy-D-gulose
O=C([C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1NC(=O)C)C2CCCCC2
InChI=1S/C21H31NO9/c1-11(23)22-17-20(18(27)15-8-6-5-7-9-15)31-16(10-28-12(2)24)19(29-13(3)25)21(17)30-14(4)26/h15-17,19-21H,5-10H2,1-4H3,(H,22,23)/t16-,17+,19-,20-,21-/m1/s1
KQYLYFLZEKLERD-CXUGJCBMSA-N
CSID:9038406, http://www.chemspider.com/Chemical-Structure.9038406.html (accessed 05:00, Jun 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.29 (Adapted Stein & Brown method) Melting Pt (deg C): 228.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-011 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 262.1 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5788e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.255E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -18.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9295 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5588 (weeks-months) Biowin4 (Primary Survey Model) : 4.0711 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9001 Biowin6 (MITI Non-Linear Model): 0.4120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5210 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): 3.88E-007 Pa (2.91E-009 mm Hg) Log Koa (Koawin est ): 19.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73 Octanol/air (Koa) model: 9.25E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.3357 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.292 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.3 Log Koc: 2.319 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.568E-001 L/mol-sec Kb Half-Life at pH 8: 22.481 days Kb Half-Life at pH 7: 224.808 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 5.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.125E+017 hours (8.853E+015 days) Half-Life from Model Lake : 2.318E+018 hours (9.658E+016 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.47e-011 2.58 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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