Try beta.chemspider
1,6,7-Trimethyl-8-[2-(3-methyl-1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n2c3c(=O)[nH]c(=O)n(c3nc2n1CCN4CCCC(C4)C)C)C
InChI=1S/C18H26N6O2/c1-11-6-5-7-22(10-11)8-9-23-12(2)13(3)24-14-15(19-17(23)24)21(4)18(26)20-16(14)25/h11H,5-10H2,1-4H3,(H,20,25,26)
BFGNWXNUWDBKAR-UHFFFAOYSA-N
CSID:11102967, http://www.chemspider.com/Chemical-Structure.11102967.html (accessed 19:28, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.18 (Adapted Stein & Brown method) Melting Pt (deg C): 287.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-015 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 12.5 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.729 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 : 5.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.240E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -14.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4815 Biowin2 (Non-Linear Model) : 0.0417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0048 (months ) Biowin4 (Primary Survey Model) : 2.9070 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1621 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5301 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): 2.41E-010 Pa (1.81E-012 mm Hg) Log Koa (Koawin est ): 17.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+004 Octanol/air (Koa) model: 1.32E+005 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 = 110.5795 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 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 : 453.9 Log Koc: 2.657 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 = 1.690 (BCF = 48.93) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 5.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.928E+013 hours (8.035E+011 days) Half-Life from Model Lake : 2.104E+014 hours (8.766E+012 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.000296 2.32 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.328 1.3e+004 0 Persistence Time: 2.71e+003 hr
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