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1-(5-Hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CC(CCCCn1c(=O)c2c(ncn2C)n(c1=O)C)O
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
NSMXQKNUPPXBRG-UHFFFAOYSA-N
CSID:52074, http://www.chemspider.com/Chemical-Structure.52074.html (accessed 12:44, Jun 29, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.57 (Adapted Stein & Brown method) Melting Pt (deg C): 222.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-013 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 1932 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3302.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.957E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -12.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7728 Biowin2 (Non-Linear Model) : 0.5364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7396 (weeks-months) Biowin4 (Primary Survey Model) : 3.5727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1957 Biowin6 (MITI Non-Linear Model): 0.0592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5728 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): 5.43E-009 Pa (4.07E-011 mm Hg) Log Koa (Koawin est ): 13.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 553 Octanol/air (Koa) model: 13.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.4692 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.519 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 : 10 Log Koc: 1.000 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 = -0.523 (BCF = 0.2997) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 5.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.815E+011 hours (7.564E+009 days) Half-Life from Model Lake : 1.98E+012 hours (8.251E+010 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 0.00219 7.04 1000 Water 39.8 900 1000 Soil 60.1 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.06e+003 hr
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