Try beta.chemspider
- 5 of 5 defined stereocentres
3-O-Acetyl-5-azido-5-deoxy-1,2-O-isopropylidene-6-O-[(4-methylphenyl)sulfonyl]-beta-L-idofuranose
O=S(=O)(OC[C@H](\N=[N+]=[N-])[C@H]1O[C@@H]2OC(O[C@@H]2[C@H]1OC(=O)C)(C)C)c3ccc(cc3)C
InChI=1S/C18H23N3O8S/c1-10-5-7-12(8-6-10)30(23,24)25-9-13(20-21-19)14-15(26-11(2)22)16-17(27-14)29-18(3,4)28-16/h5-8,13-17H,9H2,1-4H3/t13-,14+,15-,16+,17+/m0/s1
LEZDIFDTACWUIY-DMRKSPOLSA-N
CSID:8678700, http://www.chemspider.com/Chemical-Structure.8678700.html (accessed 01:32, Apr 30, 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) = -4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.39 (Adapted Stein & Brown method) Melting Pt (deg C): 300.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-016 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 1e+006 log Kow used: -4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.793E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.57 (KowWin est) Log Kaw used: -22.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4603 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0486 (months ) Biowin4 (Primary Survey Model) : 3.1871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0736 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5100 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): 4.84E-011 Pa (3.63E-013 mm Hg) Log Koa (Koawin est ): 17.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+004 Octanol/air (Koa) model: 8.97E+004 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 = 31.3320 E-12 cm3/molecule-sec Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.097 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 : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.57 (estimated) Volatilization from Water: Henry LC: 1.8E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.842E+020 hours (2.851E+019 days) Half-Life from Model Lake : 7.464E+021 hours (3.11E+020 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 1.17e-010 8.19 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight