8-(1,3-Benzodioxol-5-ylmethoxy)-1-(4-chlorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(nc1OCc3ccc4c(c3)OCO4)n(c(=O)n(c2=O)Cc5ccc(cc5)Cl)C
InChI=1S/C22H19ClN4O5/c1-25-18-19(24-21(25)30-11-14-5-8-16-17(9-14)32-12-31-16)26(2)22(29)27(20(18)28)10-13-3-6-15(23)7-4-13/h3-9H,10-12H2,1-2H3
FUKPBVBAONFZGF-UHFFFAOYSA-N
CSID:3068476, http://www.chemspider.com/Chemical-Structure.3068476.html (accessed 04:13, Apr 20, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.49 (Adapted Stein & Brown method) Melting Pt (deg C): 298.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-016 (Modified Grain method) Subcooled liquid VP: 4.61E-013 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): 0.6879 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.593E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -13.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2142 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9119 (months ) Biowin4 (Primary Survey Model) : 3.0838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3711 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7655 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): 6.15E-011 Pa (4.61E-013 mm Hg) Log Koa (Koawin est ): 16.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88E+004 Octanol/air (Koa) model: 2.33E+004 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 = 322.6671 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.867 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 20.91 Log Koc: 1.320 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 = 2.280 (BCF = 190.5) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 1.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.538E+011 hours (2.724E+010 days) Half-Life from Model Lake : 7.132E+012 hours (2.972E+011 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.0119 0.622 1000 Water 12 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 2.62 1.3e+004 0 Persistence Time: 1.92e+003 hr
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