Try beta.chemspider
- 4 of 4 defined stereocentres
4,6-Dichloro-1-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridine
CC(=O)OC[C@H]3O[C@@H](n2cnc1c2cc(Cl)nc1Cl)[C@H](OC(C)=O)[C@@H]3OC(C)=O
InChI=1S/C17H17Cl2N3O7/c1-7(23)26-5-11-14(27-8(2)24)15(28-9(3)25)17(29-11)22-6-20-13-10(22)4-12(18)21-16(13)19/h4,6,11,14-15,17H,5H2,1-3H3/t11-,14-,15-,17-/m1/s1
QUGRSJQZWTYDHN-BNGXUDDSSA-N
CSID:10580088, http://www.chemspider.com/Chemical-Structure.10580088.html (accessed 12:00, Jul 6, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.22 (Adapted Stein & Brown method) Melting Pt (deg C): 229.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-011 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 13.57 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2338.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.692E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -13.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3454 Biowin2 (Non-Linear Model) : 0.8100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2118 (months ) Biowin4 (Primary Survey Model) : 3.5504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5464 Biowin6 (MITI Non-Linear Model): 0.0338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0441 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): 4.65E-007 Pa (3.49E-009 mm Hg) Log Koa (Koawin est ): 16.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45 Octanol/air (Koa) model: 3.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1436 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1106 Log Koc: 3.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.449E-001 L/mol-sec Kb Half-Life at pH 8: 18.033 days Kb Half-Life at pH 7: 180.328 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.161 (BCF = 14.49) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 4.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.695E+012 hours (1.123E+011 days) Half-Life from Model Lake : 2.94E+013 hours (1.225E+012 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 1.05e-006 7.1 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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