Try beta.chemspider
- 3 of 5 defined stereocentres
2-[(Acetoxyacetyl)amino]-1,3,4,6-tetra-O-acetyl-2-deoxy-alpha-D-erythro-hexopyranose
CC(=O)OCC1[C@H](C([C@H]([C@H](O1)OC(=O)C)NC(=O)COC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C18H25NO12/c1-8(20)26-6-13-16(28-10(3)22)17(29-11(4)23)15(18(31-13)30-12(5)24)19-14(25)7-27-9(2)21/h13,15-18H,6-7H2,1-5H3,(H,19,25)/t13?,15-,16-,17?,18+/m1/s1
SUXKJZXQWVSZCE-AYLUXHKESA-N
CSID:4509076, http://www.chemspider.com/Chemical-Structure.4509076.html (accessed 23:57, May 9, 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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.99 (Adapted Stein & Brown method) Melting Pt (deg C): 222.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-011 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 3230 log Kow used: -0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.582E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -20.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2682 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8486 (weeks ) Biowin4 (Primary Survey Model) : 4.5427 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3910 Biowin6 (MITI Non-Linear Model): 0.9492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7216 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): 7.12E-007 Pa (5.34E-009 mm Hg) Log Koa (Koawin est ): 20.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21 Octanol/air (Koa) model: 9.55E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.2884 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.800 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2900 Log Koc: 3.462 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.567E-001 L/mol-sec Kb Half-Life at pH 8: 12.216 days Kb Half-Life at pH 7: 122.161 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.37 (estimated) Volatilization from Water: Henry LC: 2.68E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.621E+019 hours (1.925E+018 days) Half-Life from Model Lake : 5.041E+020 hours (2.1E+019 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 1.54e-013 3.6 1000 Water 38.8 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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