Try beta.chemspider
- 5 of 6 defined stereocentres
Methyl 2-{[(benzyloxy)carbonyl]amino}-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}propanoate
O=C(OC)C(NC(=O)OCc1ccccc1)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
InChI=1S/C18H25NO10/c1-26-16(24)11(19-18(25)28-8-10-5-3-2-4-6-10)9-27-17-15(23)14(22)13(21)12(7-20)29-17/h2-6,11-15,17,20-23H,7-9H2,1H3,(H,19,25)/t11?,12-,13+,14+,15-,17-/m1/s1
VNLJXLDZIPBQMM-VVQNWZRJSA-N
CSID:8020443, http://www.chemspider.com/Chemical-Structure.8020443.html (accessed 08:16, 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) = -1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.08 (Adapted Stein & Brown method) Melting Pt (deg C): 233.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-015 (Modified Grain method) Subcooled liquid VP: 2.45E-013 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): 2.677e+004 log Kow used: -1.21 (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 : 9.36E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.838E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.21 (KowWin est) Log Kaw used: -20.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8718 Biowin2 (Non-Linear Model) : 0.8335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0192 (weeks ) Biowin4 (Primary Survey Model) : 4.1742 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5203 Biowin6 (MITI Non-Linear Model): 0.1005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7620 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): 3.27E-011 Pa (2.45E-013 mm Hg) Log Koa (Koawin est ): 19.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+004 Octanol/air (Koa) model: 3.95E+006 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 = 97.0762 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.322 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 : 4.698E-002 L/mol-sec Kb Half-Life at pH 8: 170.754 days Kb Half-Life at pH 7: 4.675 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.21 (estimated) Volatilization from Water: Henry LC: 9.36E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+019 hours (5.312E+017 days) Half-Life from Model Lake : 1.391E+020 hours (5.795E+018 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 1.24e-008 2.64 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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