Try beta.chemspider
7-Benzyl-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCCO)Cc3ccccc3
InChI=1S/C16H19N5O3/c1-19-13-12(14(23)20(2)16(19)24)21(15(18-13)17-8-9-22)10-11-6-4-3-5-7-11/h3-7,22H,8-10H2,1-2H3,(H,17,18)
PWHQCIXEJMEGKP-UHFFFAOYSA-N
CSID:327265, http://www.chemspider.com/Chemical-Structure.327265.html (accessed 00:25, Jul 7, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.35 (Adapted Stein & Brown method) Melting Pt (deg C): 260.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-016 (Modified Grain method) Subcooled liquid VP: 1.15E-013 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): 984.6 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1074.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.334E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -17.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6438 Biowin2 (Non-Linear Model) : 0.3411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5184 (weeks-months) Biowin4 (Primary Survey Model) : 3.3985 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1792 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3176 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): 1.53E-011 Pa (1.15E-013 mm Hg) Log Koa (Koawin est ): 18.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+005 Octanol/air (Koa) model: 6.62E+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 = 58.7392 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.185 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 : 10.09 Log Koc: 1.004 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 = -0.518 (BCF = 0.3033) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 1.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.748E+015 hours (4.062E+014 days) Half-Life from Model Lake : 1.063E+017 hours (4.431E+015 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 1.92e-005 4.37 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight