2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)N
InChI=1S/C9H11N5O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4H,3H2,1-2H3,(H2,10,15)
QPSKKCDYWZWBCM-UHFFFAOYSA-N
CSID:570620, http://www.chemspider.com/Chemical-Structure.570620.html (accessed 04:36, 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) = -1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.30 (Adapted Stein & Brown method) Melting Pt (deg C): 232.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-011 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 1.495e+004 log Kow used: -1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4415e+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 : 5.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.819E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.22 (KowWin est) Log Kaw used: -15.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8448 Biowin2 (Non-Linear Model) : 0.9115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6207 (weeks-months) Biowin4 (Primary Survey Model) : 3.7109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1915 Biowin6 (MITI Non-Linear Model): 0.0548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0396 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): 3.07E-007 Pa (2.3E-009 mm Hg) Log Koa (Koawin est ): 14.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78 Octanol/air (Koa) model: 66.7 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 = 21.9830 E-12 cm3/molecule-sec Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.839 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 : 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: -1.22 (estimated) Volatilization from Water: Henry LC: 5.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.661E+014 hours (6.92E+012 days) Half-Life from Model Lake : 1.812E+015 hours (7.549E+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 4.52e-008 11.7 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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