8-(3,4-Dimethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)c3ccc(c(c3)OC)OC
InChI=1S/C15H16N4O4/c1-18-13-11(14(20)19(2)15(18)21)16-12(17-13)8-5-6-9(22-3)10(7-8)23-4/h5-7H,1-4H3,(H,16,17)
VIFIHMAHYFKXSU-UHFFFAOYSA-N
CSID:815869, http://www.chemspider.com/Chemical-Structure.815869.html (accessed 05:26, Apr 19, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.18 (Adapted Stein & Brown method) Melting Pt (deg C): 261.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 5.74E-011 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): 1330 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.663E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -13.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8608 Biowin2 (Non-Linear Model) : 0.9532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3839 (weeks-months) Biowin4 (Primary Survey Model) : 3.5456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1879 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5875 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): 7.65E-009 Pa (5.74E-011 mm Hg) Log Koa (Koawin est ): 14.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 392 Octanol/air (Koa) model: 139 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 = 72.0891 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.780 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 : 11.46 Log Koc: 1.059 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 = 0.084 (BCF = 1.213) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 4.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.309E+012 hours (9.62E+010 days) Half-Life from Model Lake : 2.519E+013 hours (1.049E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000162 3.56 1000 Water 40.4 900 1000 Soil 59.5 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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