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8-(4-Benzyl-1-piperazinyl)-7-(2-ethoxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCOCCn1c2c(=O)[nH]c(=O)n(c2nc1N3CCN(CC3)Cc4ccccc4)C
InChI=1S/C21H28N6O3/c1-3-30-14-13-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)15-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,23,28,29)
WCZYXCQFZKBHPJ-UHFFFAOYSA-N
CSID:2263469, http://www.chemspider.com/Chemical-Structure.2263469.html (accessed 21:55, Jun 15, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.16 (Adapted Stein & Brown method) Melting Pt (deg C): 309.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-017 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 34.41 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 497.02 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 : 1.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.017E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -17.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0786 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7913 (months ) Biowin4 (Primary Survey Model) : 2.6718 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4699 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3984 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): 1.35E-011 Pa (1.01E-013 mm Hg) Log Koa (Koawin est ): 19.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+005 Octanol/air (Koa) model: 7.45E+006 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 = 176.2752 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 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 : 317.6 Log Koc: 2.502 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 = 0.988 (BCF = 9.719) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 1.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.513E+015 hours (3.964E+014 days) Half-Life from Model Lake : 1.038E+017 hours (4.324E+015 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 1.74e-005 1.46 1000 Water 19.3 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 0.0985 1.3e+004 0 Persistence Time: 2.08e+003 hr
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