Try beta.chemspider
7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCO
InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
NWPRCRWQMGIBOT-UHFFFAOYSA-N
CSID:1820, http://www.chemspider.com/Chemical-Structure.1820.html (accessed 11:44, Aug 1, 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) = -0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.90 (Adapted Stein & Brown method) Melting Pt (deg C): 206.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-011 (Modified Grain method) MP (exp database): 158 deg C Subcooled liquid VP: 5.02E-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): 7986 log Kow used: -0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2163e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.054E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.82 (KowWin est) Log Kaw used: -13.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7995 Biowin2 (Non-Linear Model) : 0.7196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8636 (weeks ) Biowin4 (Primary Survey Model) : 3.6537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3141 Biowin6 (MITI Non-Linear Model): 0.1273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7663 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): 6.69E-008 Pa (5.02E-010 mm Hg) Log Koa (Koawin est ): 12.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.8 Octanol/air (Koa) model: 0.522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5922 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.219 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: -0.82 (estimated) Volatilization from Water: Henry LC: 1.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.039E+011 hours (2.099E+010 days) Half-Life from Model Lake : 5.497E+012 hours (2.29E+011 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 2.75e-005 10.4 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight