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8-Cyclopentyl-3-(3,3-dimethyl-2-oxobutyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(nc2n1C4CCCC4)n(c(=O)n(c3=O)CC(=O)C(C)(C)C)C
InChI=1S/C20H27N5O3/c1-12-10-23-15-16(21-18(23)25(12)13-8-6-7-9-13)22(5)19(28)24(17(15)27)11-14(26)20(2,3)4/h10,13H,6-9,11H2,1-5H3
RHDAPBMJUFIRLM-UHFFFAOYSA-N
CSID:4997628, http://www.chemspider.com/Chemical-Structure.4997628.html (accessed 09:18, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.61 (Adapted Stein & Brown method) Melting Pt (deg C): 267.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-014 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 1.143 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.647E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -12.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4421 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0401 (months ) Biowin4 (Primary Survey Model) : 3.0489 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0542 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0901 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): 3.61E-009 Pa (2.71E-011 mm Hg) Log Koa (Koawin est ): 16.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 830 Octanol/air (Koa) model: 1.49E+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 = 13.6766 E-12 cm3/molecule-sec Half-Life = 0.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.385 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 : 110.9 Log Koc: 2.045 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 = 2.477 (BCF = 300.1) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 5.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+011 hours (8.793E+009 days) Half-Life from Model Lake : 2.302E+012 hours (9.592E+010 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.00151 18.8 1000 Water 8.33 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.43 1.3e+004 0 Persistence Time: 2.95e+003 hr
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