Try beta.chemspider
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
Cc1cccc(c1)Cn2c3c(nc2N(C)Cc4ccccc4)n(c(=O)n(c3=O)C)C
InChI=1S/C23H25N5O2/c1-16-9-8-12-18(13-16)15-28-19-20(26(3)23(30)27(4)21(19)29)24-22(28)25(2)14-17-10-6-5-7-11-17/h5-13H,14-15H2,1-4H3
SKNAJEYYWIUKDG-UHFFFAOYSA-N
CSID:852066, http://www.chemspider.com/Chemical-Structure.852066.html (accessed 05:11, Apr 27, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.23 (Adapted Stein & Brown method) Melting Pt (deg C): 280.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-015 (Modified Grain method) Subcooled liquid VP: 4.78E-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): 0.3743 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.020E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -12.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5330 Biowin2 (Non-Linear Model) : 0.0713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9999 (months ) Biowin4 (Primary Survey Model) : 2.9140 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5678 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5046 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): 6.37E-010 Pa (4.78E-012 mm Hg) Log Koa (Koawin est ): 17.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+003 Octanol/air (Koa) model: 5.33E+004 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 = 66.6298 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.926 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 : 7933 Log Koc: 3.899 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 = 2.809 (BCF = 643.4) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 4.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.875E+011 hours (1.198E+010 days) Half-Life from Model Lake : 3.137E+012 hours (1.307E+011 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.00611 3.85 1000 Water 7.8 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 8.85 1.3e+004 0 Persistence Time: 2.99e+003 hr
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