Try beta.chemspider
1-(4-Fluorobenzyl)-8-[(3-methoxybenzyl)oxy]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(nc1OCc3cccc(c3)OC)n(c(=O)n(c2=O)Cc4ccc(cc4)F)C
InChI=1S/C22H21FN4O4/c1-25-18-19(24-21(25)31-13-15-5-4-6-17(11-15)30-3)26(2)22(29)27(20(18)28)12-14-7-9-16(23)10-8-14/h4-11H,12-13H2,1-3H3
CQYFOHSGUSICJO-UHFFFAOYSA-N
CSID:1092523, http://www.chemspider.com/Chemical-Structure.1092523.html (accessed 10:10, Jul 3, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.79 (Adapted Stein & Brown method) Melting Pt (deg C): 279.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-015 (Modified Grain method) Subcooled liquid VP: 5.22E-012 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): 0.1619 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.760E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -13.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0007 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7380 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1871 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1753 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): 6.96E-010 Pa (5.22E-012 mm Hg) Log Koa (Koawin est ): 18.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E+003 Octanol/air (Koa) model: 4.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.4599 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 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 : 1376 Log Koc: 3.139 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 = 3.019 (BCF = 1044) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 9.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+012 hours (5.279E+010 days) Half-Life from Model Lake : 1.382E+013 hours (5.759E+011 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.000473 2.46 1000 Water 3.21 4.32e+003 1000 Soil 86.2 8.64e+003 1000 Sediment 10.6 3.89e+004 0 Persistence Time: 8.95e+003 hr
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