Try beta.chemspider
- 10 of 10 defined stereocentres
Methyl 3-O-(2-acetamido-2-deoxy-6-thio-beta-D-glucopyranosyl)-beta-D-galactopyranoside
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC)CO)O)CS)O)O
InChI=1S/C15H27NO10S/c1-5(18)16-8-11(21)9(19)7(4-27)25-14(8)26-13-10(20)6(3-17)24-15(23-2)12(13)22/h6-15,17,19-22,27H,3-4H2,1-2H3,(H,16,18)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-/m1/s1
KJOLNSMZEBPAIX-MUHRKBNZSA-N
CSID:2340631, http://www.chemspider.com/Chemical-Structure.2340631.html (accessed 23:06, May 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) = -3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.13 (Adapted Stein & Brown method) Melting Pt (deg C): 283.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-019 (Modified Grain method) Subcooled liquid VP: 1.43E-016 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: -3.63 (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: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.63 (KowWin est) Log Kaw used: -25.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1651 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9965 (weeks ) Biowin4 (Primary Survey Model) : 4.0650 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6444 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1904 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): 1.91E-014 Pa (1.43E-016 mm Hg) Log Koa (Koawin est ): 21.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+008 Octanol/air (Koa) model: 1.11E+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 = 176.9152 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 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 = 0.500 (BCF = 3.162) log Kow used: -3.63 (estimated) Volatilization from Water: Henry LC: 1.27E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.374E+023 hours (3.906E+022 days) Half-Life from Model Lake : 1.023E+025 hours (4.261E+023 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 3.8e-010 1.45 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