Try beta.chemspider
- 9 of 10 defined stereocentres
N-[(3aR,5R,6R,7S,7aS)-6,7-Dihydroxy-5-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-D-glucopyranosylamine
O1\C(=N/[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12)NC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
InChI=1S/C14H24N2O9/c17-2-4-1-5-12(10(22)7(4)19)25-14(15-5)16-13-11(23)9(21)8(20)6(3-18)24-13/h4-13,17-23H,1-3H2,(H,15,16)/t4-,5-,6-,7-,8-,9+,10+,11-,12+,13?/m1/s1
FNZWQLBQHUTNQE-FOVYFRGWSA-N
CSID:8017698, http://www.chemspider.com/Chemical-Structure.8017698.html (accessed 13:03, May 4, 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) = -4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.71 (Adapted Stein & Brown method) Melting Pt (deg C): 263.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-018 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 1e+006 log Kow used: -4.44 (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 : 3.62E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.708E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.44 (KowWin est) Log Kaw used: -20.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3378 Biowin2 (Non-Linear Model) : 0.9029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5051 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2185 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0006 Biowin6 (MITI Non-Linear Model): 0.2193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8347 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): 5.41E-013 Pa (4.06E-015 mm Hg) Log Koa (Koawin est ): 16.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E+006 Octanol/air (Koa) model: 6.03E+003 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 = 295.0174 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.104 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 : 13.11 Log Koc: 1.117 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: -4.44 (estimated) Volatilization from Water: Henry LC: 3.62E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.087E+019 hours (1.286E+018 days) Half-Life from Model Lake : 3.368E+020 hours (1.403E+019 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 5.08e-007 0.87 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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