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7-(4-Fluorophenyl)-1,3-dimethyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CCCn1c(cn2c1nc3c2c(=O)n(c(=O)n3C)C)c4ccc(cc4)F
InChI=1S/C18H18FN5O2/c1-4-9-23-13(11-5-7-12(19)8-6-11)10-24-14-15(20-17(23)24)21(2)18(26)22(3)16(14)25/h5-8,10H,4,9H2,1-3H3
DCDCSAQCNHLCDK-UHFFFAOYSA-N
CSID:1057553, http://www.chemspider.com/Chemical-Structure.1057553.html (accessed 04:20, Jul 8, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.17 (Adapted Stein & Brown method) Melting Pt (deg C): 261.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 5.74E-011 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): 4.108 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.691E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -12.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2311 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0091 (months ) Biowin4 (Primary Survey Model) : 3.3499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1836 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1722 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): 7.65E-009 Pa (5.74E-011 mm Hg) Log Koa (Koawin est ): 15.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 392 Octanol/air (Koa) model: 1.63E+003 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 = 7.3405 E-12 cm3/molecule-sec Half-Life = 1.457 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.485 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 : 860.1 Log Koc: 2.935 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 = 2.142 (BCF = 138.7) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.089E+010 hours (2.537E+009 days) Half-Life from Model Lake : 6.643E+011 hours (2.768E+010 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00237 35 1000 Water 8.91 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.86e+003 hr
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