- 9 of 10 defined stereocentres
(2R,3R,5S,6S)-3-Acetamido-5-hydroxy-6-[(R)-hydroxy{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl]tetrahydro-2H-pyran-2-yl methyl hydrogen phosphate (non-prefe rred name)
CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@@H]1OP(=O)(O)OC)C(O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI=1S/C15H28NO14P/c1-5(18)16-6-3-7(19)12(28-14(6)30-31(24,25)26-2)13(23)29-15-11(22)10(21)9(20)8(4-17)27-15/h6-15,17,19-23H,3-4H2,1-2H3,(H,16,18)(H,24,25)/t6-,7+,8-,9-,10+,11+,12+,13?,14-,15-/m1/s1
IXFYMCJRFMWVTF-NBCSYCFWSA-N
CSID:117566, http://www.chemspider.com/Chemical-Structure.117566.html (accessed 23:54, Mar 28, 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) = -4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 1e+006 log Kow used: -4.82 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.294E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.82 (KowWin est) Log Kaw used: -31.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6407 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0239 (weeks ) Biowin4 (Primary Survey Model) : 4.1119 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5211 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2291 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 26.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 7.71E+013 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 = 461.8083 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.676 Min 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 : 3.797E+006 Log Koc: 6.579 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 = 0.500 (BCF = 3.162) log Kow used: -4.82 (estimated) Volatilization from Water: Henry LC: 1.18E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+030 hours (4.517E+028 days) Half-Life from Model Lake : 1.183E+031 hours (4.928E+029 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.75e-022 0.556 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight