Try beta.chemspider
- 5 of 5 defined stereocentres
1-(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranosyl)-5-methyl-2-(methylsulfanyl)-4(1H)-pyrimidinone
O=C/1/N=C(/SC)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2NC(=O)C)COC(=O)C
InChI=1S/C20H27N3O9S/c1-9-7-23(20(33-6)22-18(9)28)19-15(21-10(2)24)17(31-13(5)27)16(30-12(4)26)14(32-19)8-29-11(3)25/h7,14-17,19H,8H2,1-6H3,(H,21,24)/t14-,15-,16-,17-,19-/m1/s1
MMYIFGOELHUWSR-VYIWNADRSA-N
CSID:9126222, http://www.chemspider.com/Chemical-Structure.9126222.html (accessed 04:12, 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) = -0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.11 (Adapted Stein & Brown method) Melting Pt (deg C): 271.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-014 (Modified Grain method) Subcooled liquid VP: 1.44E-011 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): 150.3 log Kow used: -0.63 (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 : 6.24E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.169E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.63 (KowWin est) Log Kaw used: -21.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9017 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4840 (weeks-months) Biowin4 (Primary Survey Model) : 4.0298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5473 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1988 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): 1.92E-009 Pa (1.44E-011 mm Hg) Log Koa (Koawin est ): 20.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+003 Octanol/air (Koa) model: 2.25E+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 = 269.4109 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.585 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 4382 Log Koc: 3.642 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.568E-001 L/mol-sec Kb Half-Life at pH 8: 22.481 days Kb Half-Life at pH 7: 224.808 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.63 (estimated) Volatilization from Water: Henry LC: 6.24E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.067E+020 hours (8.614E+018 days) Half-Life from Model Lake : 2.255E+021 hours (9.397E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.03e-011 0.917 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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