8-[Benzyl(methyl)amino]-7-hexyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCCCCCn1c2c(=O)[nH]c(=O)n(c2nc1N(C)Cc3ccccc3)C
InChI=1S/C20H27N5O2/c1-4-5-6-10-13-25-16-17(24(3)20(27)22-18(16)26)21-19(25)23(2)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H,22,26,27)
CIJGCUMZJXUQLL-UHFFFAOYSA-N
CSID:2951847, http://www.chemspider.com/Chemical-Structure.2951847.html (accessed 07:45, Apr 20, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.12 (Adapted Stein & Brown method) Melting Pt (deg C): 287.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-015 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 0.6192 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.861E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -11.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6029 Biowin2 (Non-Linear Model) : 0.3062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4482 (weeks-months) Biowin4 (Primary Survey Model) : 3.3006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2382 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9316 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): 2.57E-010 Pa (1.93E-012 mm Hg) Log Koa (Koawin est ): 16.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 2.47E+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 = 59.0577 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.173 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 : 2050 Log Koc: 3.312 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 = 2.800 (BCF = 631.2) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 8.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+010 hours (5.434E+008 days) Half-Life from Model Lake : 1.423E+011 hours (5.927E+009 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.104 4.35 1000 Water 13.1 900 1000 Soil 75.8 1.8e+003 1000 Sediment 11 8.1e+003 0 Persistence Time: 1.41e+003 hr
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