Try beta.chemspider
2-(2-Propoxyphenyl)-6H-purin-6-one
CCCOc1ccccc1C2=NC(=O)C3=NC=NC3=N2
InChI=1S/C14H12N4O2/c1-2-7-20-10-6-4-3-5-9(10)12-17-13-11(14(19)18-12)15-8-16-13/h3-6,8H,2,7H2,1H3
FSQHJEDHYSCBCW-UHFFFAOYSA-N
CSID:13392262, http://www.chemspider.com/Chemical-Structure.13392262.html (accessed 07:19, Apr 26, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.30 (Adapted Stein & Brown method) Melting Pt (deg C): 183.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-006 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): 3.08 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.590E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -8.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7517 Biowin2 (Non-Linear Model) : 0.8096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5482 (weeks-months) Biowin4 (Primary Survey Model) : 3.5378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2538 Biowin6 (MITI Non-Linear Model): 0.0650 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6442 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 13.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4833 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.538E+005 Log Koc: 5.187 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 = 2.711 (BCF = 513.9) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 5.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.907E+007 hours (7.944E+005 days) Half-Life from Model Lake : 2.08E+008 hours (8.666E+006 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.000723 6.85 1000 Water 10.2 900 1000 Soil 83.3 1.8e+003 1000 Sediment 6.52 8.1e+003 0 Persistence Time: 1.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight