Try beta.chemspider
8-Amino-3,7-dihydro-6H-purin-6-one
c1[nH]c2c(c(=O)n1)[nH]c(n2)N
InChI=1S/C5H5N5O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H4,6,7,8,9,10,11)
NVDXOOZGKFFGDJ-UHFFFAOYSA-N
CSID:4412447, http://www.chemspider.com/Chemical-Structure.4412447.html (accessed 09:41, Apr 26, 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) = -1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.65 (Adapted Stein & Brown method) Melting Pt (deg C): 215.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-008 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: -1.72 (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: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.72 (KowWin est) Log Kaw used: -14.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2081 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5953 (weeks-months) Biowin4 (Primary Survey Model) : 3.4129 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0404 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3199 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 12.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.0420 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.375 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.3 Log Koc: 1.560 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: -1.72 (estimated) Volatilization from Water: Henry LC: 9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.997E+012 hours (3.332E+011 days) Half-Life from Model Lake : 8.724E+013 hours (3.635E+012 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 8.66e-008 4.75 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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