6-Methoxy-9-methyl-9H-purin-2-amine
Cn1cnc2c1nc(nc2OC)N
InChI=1S/C7H9N5O/c1-12-3-9-4-5(12)10-7(8)11-6(4)13-2/h3H,1-2H3,(H2,8,10,11)
IMPISUQCINFOAO-UHFFFAOYSA-N
CSID:163760, http://www.chemspider.com/Chemical-Structure.163760.html (accessed 14:39, Mar 28, 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) = 0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.96 (Adapted Stein & Brown method) Melting Pt (deg C): 157.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-007 (Modified Grain method) Subcooled liquid VP: 2.15E-005 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): 1821 log Kow used: 0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2468e+005 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 : 2.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (KowWin est) Log Kaw used: -6.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5604 Biowin2 (Non-Linear Model) : 0.6912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6101 (weeks-months) Biowin4 (Primary Survey Model) : 3.5580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2257 Biowin6 (MITI Non-Linear Model): 0.0838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4817 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 7.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 3.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.000265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.77 Log Koc: 1.357 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: 0.20 (estimated) Volatilization from Water: Henry LC: 2.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.731E+005 hours (1.138E+004 days) Half-Life from Model Lake : 2.979E+006 hours (1.241E+005 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 0.0297 1.28 1000 Water 47.5 900 1000 Soil 52.4 1.8e+003 1000 Sediment 0.0926 8.1e+003 0 Persistence Time: 829 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight