Try beta.chemspider
- 5 of 5 defined stereocentres
Phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccccc2)CO)O)O
InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14-/m1/s1
ZUJDLWWYFIZERS-DHGKCCLASA-N
CSID:99719, http://www.chemspider.com/Chemical-Structure.99719.html (accessed 18:55, May 21, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.93 (Adapted Stein & Brown method) Melting Pt (deg C): 220.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-014 (Modified Grain method) Subcooled liquid VP: 5.34E-012 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): 1.727e+004 log Kow used: -0.16 (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 : 1.05E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.831E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -18.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2050 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9231 (weeks ) Biowin4 (Primary Survey Model) : 4.0848 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7875 Biowin6 (MITI Non-Linear Model): 0.3679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4720 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-010 Pa (5.34E-012 mm Hg) Log Koa (Koawin est ): 18.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+003 Octanol/air (Koa) model: 3.95E+005 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 = 90.7628 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.414 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: -0.16 (estimated) Volatilization from Water: Henry LC: 1.05E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.615E+016 hours (4.006E+015 days) Half-Life from Model Lake : 1.049E+018 hours (4.37E+016 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 5.96e-008 2.83 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight