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8-[(4-Ethylphenyl)amino]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCc1ccc(cc1)Nc2nc3c(n2CC(COc4ccc(cc4)OC)O)c(=O)[nH]c(=O)n3C
InChI=1S/C24H27N5O5/c1-4-15-5-7-16(8-6-15)25-23-26-21-20(22(31)27-24(32)28(21)2)29(23)13-17(30)14-34-19-11-9-18(33-3)10-12-19/h5-12,17,30H,4,13-14H2,1-3H3,(H,25,26)(H,27,31,32)
GYWIYLFOSWOIMS-UHFFFAOYSA-N
CSID:2400153, http://www.chemspider.com/Chemical-Structure.2400153.html (accessed 10:38, Jul 7, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 788.29 (Adapted Stein & Brown method) Melting Pt (deg C): 347.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-023 (Modified Grain method) Subcooled liquid VP: 1.23E-019 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): 0.9863 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.608E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -20.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7694 Biowin2 (Non-Linear Model) : 0.6644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0044 (months ) Biowin4 (Primary Survey Model) : 3.2829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2194 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1908 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): 1.64E-017 Pa (1.23E-019 mm Hg) Log Koa (Koawin est ): 24.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+011 Octanol/air (Koa) model: 3.18E+011 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 = 222.0577 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 349.5 Log Koc: 2.544 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 = 1.428 (BCF = 26.79) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 7.68E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.645E+019 hours (6.853E+017 days) Half-Life from Model Lake : 1.794E+020 hours (7.476E+018 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00656 1.16 1000 Water 10 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 1.14 1.3e+004 0 Persistence Time: 2.48e+003 hr
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