Try beta.chemspider
1,6,7-Trimethyl-8-(2-methylphenyl)-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1ccccc1n2c(c(n3c2nc4c3c(=O)n(c(=O)n4C)CCN5CCCCC5)C)C
InChI=1S/C24H30N6O2/c1-16-10-6-7-11-19(16)29-17(2)18(3)30-20-21(25-23(29)30)26(4)24(32)28(22(20)31)15-14-27-12-8-5-9-13-27/h6-7,10-11H,5,8-9,12-15H2,1-4H3
SLZDHBONBMJJCV-UHFFFAOYSA-N
CSID:4075330, http://www.chemspider.com/Chemical-Structure.4075330.html (accessed 00:08, May 18, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.51 (Adapted Stein & Brown method) Melting Pt (deg C): 302.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-016 (Modified Grain method) Subcooled liquid VP: 2.82E-013 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): 0.1979 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40705 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 : 1.78E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.514E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -18.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4999 Biowin2 (Non-Linear Model) : 0.0256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7618 (months ) Biowin4 (Primary Survey Model) : 2.7287 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3073 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3635 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): 3.76E-011 Pa (2.82E-013 mm Hg) Log Koa (Koawin est ): 22.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+004 Octanol/air (Koa) model: 1.54E+010 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 = 116.7400 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 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 : 1.37E+004 Log Koc: 4.137 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 = 2.889 (BCF = 774.4) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1.78E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.849E+016 hours (2.854E+015 days) Half-Life from Model Lake : 7.471E+017 hours (3.113E+016 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 5.52e-007 2.2 1000 Water 7.28 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 3.19e+003 hr
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