N~6~-Hydroxy-N~6~-methyl-7H-purine-2,6-diamine
CN(c1c2c(nc[nH]2)nc(n1)N)O
InChI=1S/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,13H,1H3,(H3,7,8,9,10,11)
GYFOTFRGFOLZIZ-UHFFFAOYSA-N
CSID:133621, http://www.chemspider.com/Chemical-Structure.133621.html (accessed 03:44, 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) = -0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.86 (Adapted Stein & Brown method) Melting Pt (deg C): 212.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-012 (Modified Grain method) Subcooled liquid VP: 1.89E-010 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): 4684 log Kow used: -0.28 (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 : 3.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.667E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.28 (KowWin est) Log Kaw used: -12.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4280 Biowin2 (Non-Linear Model) : 0.1890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6661 (weeks-months) Biowin4 (Primary Survey Model) : 3.4794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0271 Biowin6 (MITI Non-Linear Model): 0.0227 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): 2.52E-008 Pa (1.89E-010 mm Hg) Log Koa (Koawin est ): 12.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 119 Octanol/air (Koa) model: 0.873 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.2648 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 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 : 71.8 Log Koc: 1.856 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: -0.28 (estimated) Volatilization from Water: Henry LC: 3.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.177E+011 hours (9.071E+009 days) Half-Life from Model Lake : 2.375E+012 hours (9.895E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000331 1.28 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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