Try beta.chemspider
7-Benzyl-8-[(3-hydroxypropyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCCCO)Cc3ccccc3
InChI=1S/C17H21N5O3/c1-20-14-13(15(24)21(2)17(20)25)22(11-12-7-4-3-5-8-12)16(19-14)18-9-6-10-23/h3-5,7-8,23H,6,9-11H2,1-2H3,(H,18,19)
ZBWZQPYBGPDTDD-UHFFFAOYSA-N
CSID:2400979, http://www.chemspider.com/Chemical-Structure.2400979.html (accessed 22:42, Jul 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.95 (Adapted Stein & Brown method) Melting Pt (deg C): 266.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-016 (Modified Grain method) Subcooled liquid VP: 4.95E-014 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): 308.9 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 325.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.638E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -17.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6371 Biowin2 (Non-Linear Model) : 0.2979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4874 (weeks-months) Biowin4 (Primary Survey Model) : 3.3783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1715 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3436 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): 6.6E-012 Pa (4.95E-014 mm Hg) Log Koa (Koawin est ): 18.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+005 Octanol/air (Koa) model: 1.55E+006 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 = 60.1522 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.134 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 : 18.61 Log Koc: 1.270 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 = -0.140 (BCF = 0.7245) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 1.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.534E+015 hours (3.139E+014 days) Half-Life from Model Lake : 8.219E+016 hours (3.425E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.32e-005 4.27 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight