6-Thioxo-7,9-dihydro-1H-purine-2,8(3H,6H)-dione
c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=S
InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)
SXHQUGJSTGOXMD-UHFFFAOYSA-N
CSID:2297400, http://www.chemspider.com/Chemical-Structure.2297400.html (accessed 23:46, Apr 19, 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) = -1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.22 (Adapted Stein & Brown method) Melting Pt (deg C): 190.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-009 (Modified Grain method) Subcooled liquid VP: 4.09E-007 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): 4.8e+004 log Kow used: -1.49 (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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.776E-014 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) : 0.6599 Biowin2 (Non-Linear Model) : 0.5971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7922 (weeks ) Biowin4 (Primary Survey Model) : 3.5820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1642 Biowin6 (MITI Non-Linear Model): 0.0578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 5.45E-005 Pa (4.09E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.055 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.815 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7600 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.624 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.74 (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: -1.49 (estimated) Volatilization from Water: Henry LC: 3.78E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.104E+010 hours (8.767E+008 days) Half-Life from Model Lake : 2.295E+011 hours (9.564E+009 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 3.35e-006 8.73 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight