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7-Isopropyl-3-methyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
CC(C)n1c2c(=O)[nH]c(=O)n(c2nc1N3CCCC3)C
InChI=1S/C13H19N5O2/c1-8(2)18-9-10(16(3)13(20)15-11(9)19)14-12(18)17-6-4-5-7-17/h8H,4-7H2,1-3H3,(H,15,19,20)
CWTJDTUICFNXBJ-UHFFFAOYSA-N
CSID:2410874, http://www.chemspider.com/Chemical-Structure.2410874.html (accessed 22:58, Jun 3, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.12 (Adapted Stein & Brown method) Melting Pt (deg C): 243.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-012 (Modified Grain method) Subcooled liquid VP: 5.27E-010 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): 131.4 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 634.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.193E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -10.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.298 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) : -0.1683 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1234 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): 7.03E-008 Pa (5.27E-010 mm Hg) Log Koa (Koawin est ): 13.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.7 Octanol/air (Koa) model: 4.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3164 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.320 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 : 27.51 Log Koc: 1.439 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 = 1.195 (BCF = 15.66) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.747E+009 hours (1.144E+008 days) Half-Life from Model Lake : 2.996E+010 hours (1.248E+009 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.0078 4.64 1000 Water 16.7 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.59e+003 hr
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