Try beta.chemspider
9-(4-Methoxyphenyl)-3,9-dihydro-6H-purin-6-one
COc1ccc(cc1)n2cnc3c2[nH]cnc3=O
InChI=1S/C12H10N4O2/c1-18-9-4-2-8(3-5-9)16-7-15-10-11(16)13-6-14-12(10)17/h2-7H,1H3,(H,13,14,17)
XEXCKNIENQDFRI-UHFFFAOYSA-N
CSID:272779, http://www.chemspider.com/Chemical-Structure.272779.html (accessed 13:02, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.41 (Adapted Stein & Brown method) Melting Pt (deg C): 206.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78E-010 (Modified Grain method) Subcooled liquid VP: 5.71E-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): 1.996e+004 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -8.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7641 Biowin2 (Non-Linear Model) : 0.8602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6057 (weeks-months) Biowin4 (Primary Survey Model) : 3.5754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.0520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6317 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): 7.61E-006 Pa (5.71E-008 mm Hg) Log Koa (Koawin est ): 9.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.394 Octanol/air (Koa) model: 0.000337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.0263 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4885 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.205 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1460 Log Koc: 3.164 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: 0.14 (estimated) Volatilization from Water: Henry LC: 2.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.704E+007 hours (1.543E+006 days) Half-Life from Model Lake : 4.041E+008 hours (1.684E+007 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 0.00721 2.37 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 961 hr
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