Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (6R)-5-{[(benzyloxy)carbonyl]amino}-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
O=C(O)[C@]2(OC)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C2
InChI=1S/C18H25NO10/c1-27-18(16(24)25)7-11(21)13(15(29-18)14(23)12(22)8-20)19-17(26)28-9-10-5-3-2-4-6-10/h2-6,11-15,20-23H,7-9H2,1H3,(H,19,26)(H,24,25)/t11-,12+,13+,14+,15+,18+/m0/s1
XCYHVRKJRMDCRS-JIOXDANUSA-N
CSID:8629918, http://www.chemspider.com/Chemical-Structure.8629918.html (accessed 06:08, Jul 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) = -1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.76 (Adapted Stein & Brown method) Melting Pt (deg C): 263.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-017 (Modified Grain method) Subcooled liquid VP: 4.38E-015 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): 2.597e+005 log Kow used: -1.91 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.252E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.91 (KowWin est) Log Kaw used: -23.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5864 Biowin2 (Non-Linear Model) : 0.0279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0315 (weeks ) Biowin4 (Primary Survey Model) : 4.1774 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3201 Biowin6 (MITI Non-Linear Model): 0.0416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0519 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): 5.84E-013 Pa (4.38E-015 mm Hg) Log Koa (Koawin est ): 21.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.14E+006 Octanol/air (Koa) model: 5.36E+008 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 = 92.7137 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.384 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]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.91 (estimated) Volatilization from Water: Henry LC: 1.38E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.647E+021 hours (3.603E+020 days) Half-Life from Model Lake : 9.433E+022 hours (3.93E+021 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 1.2e-009 2.77 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