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1,7-Dimethyl-8-(4-phenoxyphenyl)-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(nc2n1c4ccc(cc4)Oc5ccccc5)n(c(=O)n(c3=O)CCN6CCCCC6)C
InChI=1S/C28H30N6O3/c1-20-19-33-24-25(30(2)28(36)32(26(24)35)18-17-31-15-7-4-8-16-31)29-27(33)34(20)21-11-13-23(14-12-21)37-22-9-5-3-6-10-22/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3
JBRYAPCHHMGQJL-UHFFFAOYSA-N
CSID:11104800, http://www.chemspider.com/Chemical-Structure.11104800.html (accessed 04:40, May 18, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 764.51 (Adapted Stein & Brown method) Melting Pt (deg C): 336.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-019 (Modified Grain method) Subcooled liquid VP: 3.03E-015 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): 0.01171 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.982E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -19.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6201 Biowin2 (Non-Linear Model) : 0.1604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8553 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3362 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7963 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): 4.04E-013 Pa (3.03E-015 mm Hg) Log Koa (Koawin est ): 25.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+006 Octanol/air (Koa) model: 7.82E+012 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 = 119.1544 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 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 : 7.624E+004 Log Koc: 4.882 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 = 3.629 (BCF = 4261) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 3.2E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.081E+018 hours (1.701E+017 days) Half-Life from Model Lake : 4.452E+019 hours (1.855E+018 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 3.19e-007 2.15 1000 Water 1.75 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 30.2 3.89e+004 0 Persistence Time: 1.16e+004 hr
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