Try beta.chemspider
8-(4-Butyrylphenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CCCC(=O)c1ccc(cc1)Oc2nc3c(n2CCC(C)C)c(=O)n(c(=O)n3C)C
InChI=1S/C22H28N4O4/c1-6-7-17(27)15-8-10-16(11-9-15)30-21-23-19-18(26(21)13-12-14(2)3)20(28)25(5)22(29)24(19)4/h8-11,14H,6-7,12-13H2,1-5H3
PPZYKOGCWCSYNB-UHFFFAOYSA-N
CSID:1250232, http://www.chemspider.com/Chemical-Structure.1250232.html (accessed 06:26, Apr 25, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.55 (Adapted Stein & Brown method) Melting Pt (deg C): 275.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-014 (Modified Grain method) Subcooled liquid VP: 8.62E-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): 0.2178 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.663E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -12.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6899 Biowin2 (Non-Linear Model) : 0.2586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2070 (months ) Biowin4 (Primary Survey Model) : 3.3075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0201 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2193 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): 1.15E-009 Pa (8.62E-012 mm Hg) Log Koa (Koawin est ): 17.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+003 Octanol/air (Koa) model: 4.53E+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 = 52.5547 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.442 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 : 155.3 Log Koc: 2.191 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 = 2.130 (BCF = 134.9) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 7.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+011 hours (6.352E+009 days) Half-Life from Model Lake : 1.663E+012 hours (6.93E+010 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00609 4.88 1000 Water 7.16 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 13.1 1.3e+004 0 Persistence Time: 3.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight