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8-(2-Methoxyphenyl)-1-methyl-7-phenyl-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cn1c2c(c(=O)n(c1=O)CCN3CCCCC3)n4cc(n(c4n2)c5ccccc5OC)c6ccccc6
InChI=1S/C28H30N6O3/c1-30-25-24(26(35)32(28(30)36)18-17-31-15-9-4-10-16-31)33-19-22(20-11-5-3-6-12-20)34(27(33)29-25)21-13-7-8-14-23(21)37-2/h3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3
SSVOBECWSLSGAX-UHFFFAOYSA-N
CSID:11093694, http://www.chemspider.com/Chemical-Structure.11093694.html (accessed 11:25, May 21, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.60 (Adapted Stein & Brown method) Melting Pt (deg C): 342.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-019 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.05207 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031247 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 : 6.03E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.810E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -20.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5654 Biowin2 (Non-Linear Model) : 0.0969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8087 (months ) Biowin4 (Primary Survey Model) : 2.9239 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3773 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5041 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): 1.68E-013 Pa (1.26E-015 mm Hg) Log Koa (Koawin est ): 25.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+007 Octanol/air (Koa) model: 7.21E+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 = 129.3987 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.992 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 : 8.323E+004 Log Koc: 4.920 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 = 3.045 (BCF = 1110) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 6.03E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.166E+019 hours (9.024E+017 days) Half-Life from Model Lake : 2.363E+020 hours (9.845E+018 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 5.25e-007 1.98 1000 Water 6.67 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 3.35e+003 hr
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