3-Isobutyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
O=C2N(c1nc(nc1C(=O)N2)N3CCCC3)CC(C)C
InChI=1S/C13H19N5O2/c1-8(2)7-18-10-9(11(19)16-13(18)20)14-12(15-10)17-5-3-4-6-17/h8H,3-7H2,1-2H3,(H,14,15)(H,16,19,20)
KHQOTPZSYMSVHB-UHFFFAOYSA-N
CSID:8396748, http://www.chemspider.com/Chemical-Structure.8396748.html (accessed 00:08, Sep 30, 2023)
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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.52 (Adapted Stein & Brown method) Melting Pt (deg C): 262.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-013 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 146.7 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.134E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -12.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4103 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3315 (weeks-months) Biowin4 (Primary Survey Model) : 3.1596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1193 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0178 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): 6.64E-009 Pa (4.98E-011 mm Hg) Log Koa (Koawin est ): 14.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 452 Octanol/air (Koa) model: 68.2 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 = 59.9152 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 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 : 29.45 Log Koc: 1.469 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 = 1.152 (BCF = 14.18) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.412E+010 hours (1.838E+009 days) Half-Life from Model Lake : 4.813E+011 hours (2.005E+010 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.00579 4.28 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.58e+003 hr
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