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8-[2-(Adamantan-1-yl)ethyl]-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cn1c2c(c(=O)n(c1=O)C)n3cc(n(c3n2)CCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)OC
InChI=1S/C28H33N5O3/c1-30-24-23(25(34)31(2)27(30)35)33-16-22(20-4-6-21(36-3)7-5-20)32(26(33)29-24)9-8-28-13-17-10-18(14-28)12-19(11-17)15-28/h4-7,16-19H,8-15H2,1-3H3
KWYNFUNVKCGPTP-UHFFFAOYSA-N
CSID:3515237, http://www.chemspider.com/Chemical-Structure.3515237.html (accessed 14:28, Apr 24, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.43 (Adapted Stein & Brown method) Melting Pt (deg C): 321.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-017 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.001869 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4148e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.528E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4639 Biowin2 (Non-Linear Model) : 0.0331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8536 (months ) Biowin4 (Primary Survey Model) : 3.0694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1758 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5857 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): 2.99E-012 Pa (2.24E-014 mm Hg) Log Koa (Koawin est ): 20.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+006 Octanol/air (Koa) model: 2.59E+007 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 = 41.4380 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.097 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 : 8.074E+004 Log Koc: 4.907 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 = 4.411 (BCF = 2.579e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+012 hours (5.328E+010 days) Half-Life from Model Lake : 1.395E+013 hours (5.812E+011 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.039 6.19 1000 Water 1.69 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 62 1.3e+004 0 Persistence Time: 4.87e+003 hr
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