- 4 of 4 defined stereocentres
1-(2,3,5-Tri-O-acetyl-beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc(n2)C(=O)N)OC(=O)C)OC(=O)C
InChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)14(26-9)18-5-16-13(17-18)12(15)22/h5,9-11,14H,4H2,1-3H3,(H2,15,22)/t9-,10-,11-,14-/m1/s1
XVXXBJKZJDPHAU-ZHSDAYTOSA-N
CSID:2338525, http://www.chemspider.com/Chemical-Structure.2338525.html (accessed 15:33, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.66 (Adapted Stein & Brown method) Melting Pt (deg C): 211.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-010 (Modified Grain method) Subcooled liquid VP: 3.15E-008 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): 557.5 log Kow used: -0.45 (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 : 2.75E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.867E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -19.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9566 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7386 (weeks-months) Biowin4 (Primary Survey Model) : 4.1960 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8784 Biowin6 (MITI Non-Linear Model): 0.5106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3762 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): 4.2E-006 Pa (3.15E-008 mm Hg) Log Koa (Koawin est ): 19.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.714 Octanol/air (Koa) model: 7.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8408 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.162 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 104.7 Log Koc: 2.020 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 = 0.500 (BCF = 3.162) log Kow used: -0.45 (estimated) Volatilization from Water: Henry LC: 2.75E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.097E+018 hours (1.707E+017 days) Half-Life from Model Lake : 4.469E+019 hours (1.862E+018 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 1.55e-013 8.32 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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