Try beta.chemspider
8-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(nc1NC(CO)(CO)CO)n(c(=O)n(c2=O)C)C
InChI=1S/C12H19N5O5/c1-15-7-8(16(2)11(22)17(3)9(7)21)13-10(15)14-12(4-18,5-19)6-20/h18-20H,4-6H2,1-3H3,(H,13,14)
PPNUIRZCEODBMW-UHFFFAOYSA-N
CSID:1179807, http://www.chemspider.com/Chemical-Structure.1179807.html (accessed 04:03, Jul 2, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.72 (Adapted Stein & Brown method) Melting Pt (deg C): 267.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-018 (Modified Grain method) Subcooled liquid VP: 2.17E-015 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): 1559 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.243E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -18.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6569 Biowin2 (Non-Linear Model) : 0.1522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6396 (weeks-months) Biowin4 (Primary Survey Model) : 3.5222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3229 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4616 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): 2.89E-013 Pa (2.17E-015 mm Hg) Log Koa (Koawin est ): 18.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+007 Octanol/air (Koa) model: 4.97E+005 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 = 50.7338 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.530 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 = 0.500 (BCF = 3.162) log Kow used: -0.58 (estimated) Volatilization from Water: Henry LC: 3.18E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.259E+017 hours (1.358E+016 days) Half-Life from Model Lake : 3.555E+018 hours (1.481E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.4e-005 5.06 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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