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3-(2-Hydroxyethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
C(CO)n1c2c(c(=O)[nH]c(=O)[nH]2)nn1
InChI=1S/C6H7N5O3/c12-2-1-11-4-3(9-10-11)5(13)8-6(14)7-4/h12H,1-2H2,(H2,7,8,13,14)
WNQWENNHJHCAFS-UHFFFAOYSA-N
CSID:19995165, http://www.chemspider.com/Chemical-Structure.19995165.html (accessed 11:53, May 11, 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) = -2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.71 (Adapted Stein & Brown method) Melting Pt (deg C): 209.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-012 (Modified Grain method) Subcooled liquid VP: 3.12E-010 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): 1.746e+005 log Kow used: -2.22 (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: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.141E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.22 (KowWin est) Log Kaw used: -15.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8124 Biowin2 (Non-Linear Model) : 0.7903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9235 (weeks ) Biowin4 (Primary Survey Model) : 3.6927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3856 Biowin6 (MITI Non-Linear Model): 0.2137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0208 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): 4.16E-008 Pa (3.12E-010 mm Hg) Log Koa (Koawin est ): 12.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.1 Octanol/air (Koa) model: 2.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4097 E-12 cm3/molecule-sec Half-Life = 1.669 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.025 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.22 (estimated) Volatilization from Water: Henry LC: 1.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.338E+013 hours (2.224E+012 days) Half-Life from Model Lake : 5.823E+014 hours (2.426E+013 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 1.42e-006 40.1 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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