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6-Methyl-1H-purine
Cc1c2c([nH]cn2)ncn1
InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
SYMHUEFSSMBHJA-UHFFFAOYSA-N
CSID:4449900, http://www.chemspider.com/Chemical-Structure.4449900.html (accessed 23:13, Apr 25, 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) = -0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.13 (Adapted Stein & Brown method) Melting Pt (deg C): 132.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-006 (Modified Grain method) Subcooled liquid VP: 9.44E-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): 7385 log Kow used: -0.27 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2e+005 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5265e+005 mg/L Wat Sol (Exper. database match) = 200000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.907E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (KowWin est) Log Kaw used: -8.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7384 Biowin2 (Non-Linear Model) : 0.8430 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8279 (weeks ) Biowin4 (Primary Survey Model) : 3.5857 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3710 Biowin6 (MITI Non-Linear Model): 0.3102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2735 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): 0.0126 Pa (9.44E-005 mm Hg) Log Koa (Koawin est ): 7.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000238 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00854 Mackay model : 0.0187 Octanol/air (Koa) model: 0.00118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.1175 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.35 Log Koc: 1.287 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: -0.27 (estimated) Volatilization from Water: Henry LC: 2.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.096E+006 hours (1.29E+005 days) Half-Life from Model Lake : 3.378E+007 hours (1.407E+006 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 0.00512 2.73 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
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