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8-(sec-Butylamino)-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CCC(C)Nc1nc2c(n1CCCc3ccccc3)c(=O)[nH]c(=O)n2C
InChI=1S/C19H25N5O2/c1-4-13(2)20-18-21-16-15(17(25)22-19(26)23(16)3)24(18)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,20,21)(H,22,25,26)
QQHYVOKKINATQM-UHFFFAOYSA-N
CSID:2398170, http://www.chemspider.com/Chemical-Structure.2398170.html (accessed 05:03, May 16, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.94 (Adapted Stein & Brown method) Melting Pt (deg C): 283.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-015 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 1.416 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.440E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -12.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5273 Biowin2 (Non-Linear Model) : 0.1723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2259 (months ) Biowin4 (Primary Survey Model) : 3.1629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4188 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1491 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): 4.24E-010 Pa (3.18E-012 mm Hg) Log Koa (Koawin est ): 16.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E+003 Octanol/air (Koa) model: 2.37E+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 = 69.7884 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.839 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 : 1449 Log Koc: 3.161 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 = 2.553 (BCF = 357.4) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 4.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.622E+011 hours (1.092E+010 days) Half-Life from Model Lake : 2.86E+012 hours (1.192E+011 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.00965 3.68 1000 Water 8.65 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 4.42 1.3e+004 0 Persistence Time: 2.78e+003 hr
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