Try beta.chemspider
- 5 of 5 defined stereocentres
3-Deoxy-1,2-O-isopropylidene-3-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-alpha-D-glucofuranose
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CO)O)n3cc(nn3)C(=O)OC)C
InChI=1S/C13H19N3O7/c1-13(2)22-10-8(9(7(18)5-17)21-12(10)23-13)16-4-6(14-15-16)11(19)20-3/h4,7-10,12,17-18H,5H2,1-3H3/t7-,8+,9-,10-,12-/m1/s1
RQCUDMSIMHVSIF-VEOFNUSFSA-N
CSID:356217, http://www.chemspider.com/Chemical-Structure.356217.html (accessed 23:24, Apr 26, 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) = -0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.12 (Adapted Stein & Brown method) Melting Pt (deg C): 190.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-009 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): 4.855e+004 log Kow used: -0.90 (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 : 2.24E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.186E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.90 (KowWin est) Log Kaw used: -17.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1436 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months) Biowin4 (Primary Survey Model) : 3.6778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5284 Biowin6 (MITI Non-Linear Model): 0.0788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1487 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 16.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 3.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0225 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.207 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (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 : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.90 (estimated) Volatilization from Water: Henry LC: 2.24E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.743E+015 hours (1.976E+014 days) Half-Life from Model Lake : 5.174E+016 hours (2.156E+015 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 1.84e-009 6.41 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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