Try beta.chemspider
8-Isopropyl-1,6,7-trimethyl-3-(3-phenylpropyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n(c2n1c3c(n2)n(c(=O)n(c3=O)CCCc4ccccc4)C)C(C)C)C
InChI=1S/C22H27N5O2/c1-14(2)26-15(3)16(4)27-18-19(23-21(26)27)24(5)22(29)25(20(18)28)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,14H,9,12-13H2,1-5H3
NZZWUTUQEJEKKD-UHFFFAOYSA-N
CSID:4994435, http://www.chemspider.com/Chemical-Structure.4994435.html (accessed 15:01, Jun 16, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.17 (Adapted Stein & Brown method) Melting Pt (deg C): 274.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-014 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.07741 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.261E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -11.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8528 Biowin2 (Non-Linear Model) : 0.7243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1293 (months ) Biowin4 (Primary Survey Model) : 3.0808 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3378 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6408 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): 1.41E-009 Pa (1.06E-011 mm Hg) Log Koa (Koawin est ): 17.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+003 Octanol/air (Koa) model: 4.72E+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 = 19.8419 E-12 cm3/molecule-sec Half-Life = 0.539 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.469 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 : 4714 Log Koc: 3.673 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 = 3.487 (BCF = 3069) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 3.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.314E+010 hours (1.381E+009 days) Half-Life from Model Lake : 3.615E+011 hours (1.506E+010 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.0159 12.9 1000 Water 4.43 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 4.01e+003 hr
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