3-(3,3-Dimethyl-2-oxobutyl)-8-isopropyl-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n(c2n1c3c(n2)n(c(=O)n(c3=O)CC(=O)C(C)(C)C)C)C(C)C)C
InChI=1S/C19H27N5O3/c1-10(2)23-11(3)12(4)24-14-15(20-17(23)24)21(8)18(27)22(16(14)26)9-13(25)19(5,6)7/h10H,9H2,1-8H3
LBWJPSIDMZHSFO-UHFFFAOYSA-N
CSID:4994442, http://www.chemspider.com/Chemical-Structure.4994442.html (accessed 21:24, Apr 19, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.90 (Adapted Stein & Brown method) Melting Pt (deg C): 256.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-010 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): 2.553 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.085E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -12.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5025 Biowin2 (Non-Linear Model) : 0.0355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9918 (months ) Biowin4 (Primary Survey Model) : 2.9977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1264 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2509 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-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 16.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 4.9E+003 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 = 12.1880 E-12 cm3/molecule-sec Half-Life = 0.878 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.531 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 : 45.13 Log Koc: 1.654 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 = 2.229 (BCF = 169.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 7.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+011 hours (6.091E+009 days) Half-Life from Model Lake : 1.595E+012 hours (6.644E+010 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.000532 21.1 1000 Water 8.75 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.88e+003 hr
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