Try beta.chemspider
1,6,7-Trimethyl-3-(2-methyl-2-propen-1-yl)-8-(2-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n2c3c(nc2n1CCc4ccccc4)n(c(=O)n(c3=O)CC(=C)C)C)C
InChI=1S/C22H25N5O2/c1-14(2)13-26-20(28)18-19(24(5)22(26)29)23-21-25(15(3)16(4)27(18)21)12-11-17-9-7-6-8-10-17/h6-10H,1,11-13H2,2-5H3
ZPHVLLUAUVIUFS-UHFFFAOYSA-N
CSID:4151420, http://www.chemspider.com/Chemical-Structure.4151420.html (accessed 11:23, May 13, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.13 (Adapted Stein & Brown method) Melting Pt (deg C): 275.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-014 (Modified Grain method) Subcooled liquid VP: 8.84E-012 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): 0.08072 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.675E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -11.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8538 Biowin2 (Non-Linear Model) : 0.7300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1337 (months ) Biowin4 (Primary Survey Model) : 3.0837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2692 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5424 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): 1.18E-009 Pa (8.84E-012 mm Hg) Log Koa (Koawin est ): 17.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E+003 Octanol/air (Koa) model: 5.25E+004 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 = 67.9583 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 4618 Log Koc: 3.664 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 = 3.482 (BCF = 3032) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 3.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.756E+010 hours (1.565E+009 days) Half-Life from Model Lake : 4.098E+011 hours (1.707E+010 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0137 3.24 1000 Water 4.74 1.44e+003 1000 Soil 59.8 2.88e+003 1000 Sediment 35.5 1.3e+004 0 Persistence Time: 3.69e+003 hr
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