Try beta.chemspider
5-Thioxo-2-(2,3,5-tri-O-acetylpentofuranosyl)-4,5-dihydro-1,2,4-triazin-3(2H)-one
CC(=O)OCC1C(C(C(O1)n2c(=O)[nH]c(=S)cn2)OC(=O)C)OC(=O)C
InChI=1S/C14H17N3O8S/c1-6(18)22-5-9-11(23-7(2)19)12(24-8(3)20)13(25-9)17-14(21)16-10(26)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)
PZKMCJFYHILVJG-UHFFFAOYSA-N
CSID:4516239, http://www.chemspider.com/Chemical-Structure.4516239.html (accessed 18:18, May 21, 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) = -0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.65 (Adapted Stein & Brown method) Melting Pt (deg C): 231.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 1195 log Kow used: -0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.952E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.96 (KowWin est) Log Kaw used: -16.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7383 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7551 (weeks ) Biowin4 (Primary Survey Model) : 3.9660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7053 Biowin6 (MITI Non-Linear Model): 0.1700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0789 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.59E-007 Pa (2.69E-009 mm Hg) Log Koa (Koawin est ): 15.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.0145 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.070 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 : 11.84 Log Koc: 1.073 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: -0.96 (estimated) Volatilization from Water: Henry LC: 5.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.118E+015 hours (8.826E+013 days) Half-Life from Model Lake : 2.311E+016 hours (9.628E+014 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 6.49e-009 4.14 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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