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8-(1,3-Benzodioxol-5-yl)-6-ethyl-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CCc1c(n(c2n1c3c(n2)n(c(=O)n(c3=O)C)C)c4ccc5c(c4)OCO5)c6ccccc6
InChI=1S/C24H21N5O4/c1-4-16-19(14-8-6-5-7-9-14)28(15-10-11-17-18(12-15)33-13-32-17)23-25-21-20(29(16)23)22(30)27(3)24(31)26(21)2/h5-12H,4,13H2,1-3H3
LZLJZFCNLCMMGP-UHFFFAOYSA-N
CSID:1062792, http://www.chemspider.com/Chemical-Structure.1062792.html (accessed 01:28, Apr 27, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.38 (Adapted Stein & Brown method) Melting Pt (deg C): 316.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-017 (Modified Grain method) Subcooled liquid VP: 4.45E-014 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): 1.917 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45279 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 : 8.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.198E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -14.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0249 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1512 (months ) Biowin4 (Primary Survey Model) : 3.1263 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5763 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6385 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): 5.93E-012 Pa (4.45E-014 mm Hg) Log Koa (Koawin est ): 17.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+005 Octanol/air (Koa) model: 1.89E+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 = 282.5724 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.254 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 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 : 122.6 Log Koc: 2.088 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 = 1.949 (BCF = 88.94) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 8.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+013 hours (5.858E+011 days) Half-Life from Model Lake : 1.534E+014 hours (6.39E+012 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.00971 0.62 1000 Water 12.1 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.896 1.3e+004 0 Persistence Time: 2e+003 hr
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