3-Methyl-7-(4-methylbenzyl)-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
Cc1ccc(cc1)Cn2c3c(=O)[nH]c(=O)n(c3nc2N4CCCCC4)C
InChI=1S/C19H23N5O2/c1-13-6-8-14(9-7-13)12-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H,21,25,26)
YXVGEWTYKCBBDC-UHFFFAOYSA-N
CSID:946959, http://www.chemspider.com/Chemical-Structure.946959.html (accessed 07:00, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.33 (Adapted Stein & Brown method) Melting Pt (deg C): 287.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-015 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 1.26 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.301E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -12.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4287 Biowin2 (Non-Linear Model) : 0.0252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0885 (months ) Biowin4 (Primary Survey Model) : 2.9813 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3065 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6792 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): 2.71E-010 Pa (2.03E-012 mm Hg) Log Koa (Koawin est ): 16.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 5.04E+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 = 70.4363 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.822 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 : 1136 Log Koc: 3.055 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 = 2.610 (BCF = 407.2) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 2.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.625E+010 hours (1.927E+009 days) Half-Life from Model Lake : 5.045E+011 hours (2.102E+010 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.043 3.65 1000 Water 10.1 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 6.25 1.3e+004 0 Persistence Time: 2.26e+003 hr
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