Try beta.chemspider
2-Amino-7-methyl-1,7-dihydro-6H-purin-6-one
Cn1cnc2c1c(=O)[nH]c(n2)N
InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
FZWGECJQACGGTI-UHFFFAOYSA-N
CSID:10883, http://www.chemspider.com/Chemical-Structure.10883.html (accessed 22:25, Jul 15, 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): 466.06 (Adapted Stein & Brown method) Melting Pt (deg C): 196.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) MP (exp database): 370 deg C Subcooled liquid VP: 1.96E-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): 7.154e+005 log Kow used: -1.22 (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: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.318E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.22 (KowWin est) Log Kaw used: -13.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4352 Biowin2 (Non-Linear Model) : 0.2238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6992 (weeks-months) Biowin4 (Primary Survey Model) : 3.5011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0717 Biowin6 (MITI Non-Linear Model): 0.0346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3833 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): 2.61E-005 Pa (1.96E-007 mm Hg) Log Koa (Koawin est ): 12.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 0.647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.9014 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.09 Log Koc: 1.654 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: 5.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.346E+012 hours (5.608E+010 days) Half-Life from Model Lake : 1.468E+013 hours (6.118E+011 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 6.8e-006 3.43 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight