Try beta.chemspider
7-Benzyl-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCCc3c[nH]c4c3cccc4)Cc5ccccc5
InChI=1S/C24H24N6O2/c1-28-21-20(22(31)29(2)24(28)32)30(15-16-8-4-3-5-9-16)23(27-21)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h3-11,14,26H,12-13,15H2,1-2H3,(H,25,27)
QONLDTIRHJGVNK-UHFFFAOYSA-N
CSID:1234603, http://www.chemspider.com/Chemical-Structure.1234603.html (accessed 13:15, Apr 25, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.84 (Adapted Stein & Brown method) Melting Pt (deg C): 318.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-017 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 0.4204 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.106E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -17.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4926 Biowin2 (Non-Linear Model) : 0.0687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0645 (months ) Biowin4 (Primary Survey Model) : 3.0575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6993 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4401 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): 4.23E-012 Pa (3.17E-014 mm Hg) Log Koa (Koawin est ): 22.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E+005 Octanol/air (Koa) model: 3.1E+009 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 = 255.7271 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 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 : 4.47E+004 Log Koc: 4.650 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 = 2.622 (BCF = 419.2) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 3.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.068E+016 hours (1.278E+015 days) Half-Life from Model Lake : 3.347E+017 hours (1.395E+016 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 1.28e-005 1 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight