- Charge
2,6-Dioxo-1,2,3,6-tetrahydro-7H-purin-3-ium-7-olate
c1nc2c(n1[O-])C(=O)NC(=O)[NH2+]2
InChI=1S/C5H3N4O3/c10-4-2-3(6-1-9(2)12)7-5(11)8-4/h1H,(H2,7,8,10,11)/q-1/p+1
INDAQGIDBUPVSF-UHFFFAOYSA-O
CSID:129060, http://www.chemspider.com/Chemical-Structure.129060.html (accessed 00:00, Apr 20, 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) = -4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.07 (Adapted Stein & Brown method) Melting Pt (deg C): 286.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-016 (Modified Grain method) Subcooled liquid VP: 1.19E-013 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): 1e+006 log Kow used: -4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2467e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.316E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6670 Biowin2 (Non-Linear Model) : 0.6473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8254 (weeks ) Biowin4 (Primary Survey Model) : 3.6037 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2080 Biowin6 (MITI Non-Linear Model): 0.1212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3030 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): 1.59E-011 Pa (1.19E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1562 E-12 cm3/molecule-sec Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.737 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: -4.06 (estimated) Volatilization from Water: Henry LC: 3.32E-023 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.296E+019 hours (9.568E+017 days) Half-Life from Model Lake : 2.505E+020 hours (1.044E+019 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 1.21e-008 31.5 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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