Try beta.chemspider
8-(Benzylamino)-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)NCc3ccccc3)Cc4cccc5c4cccc5
InChI=1S/C24H21N5O2/c1-28-21-20(22(30)27-24(28)31)29(23(26-21)25-14-16-8-3-2-4-9-16)15-18-12-7-11-17-10-5-6-13-19(17)18/h2-13H,14-15H2,1H3,(H,25,26)(H,27,30,31)
CMONLPNGGHGXIZ-UHFFFAOYSA-N
CSID:922164, http://www.chemspider.com/Chemical-Structure.922164.html (accessed 10:42, Jun 17, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.97 (Adapted Stein & Brown method) Melting Pt (deg C): 332.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-018 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 0.431 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.148E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -15.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4460 Biowin2 (Non-Linear Model) : 0.0501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1769 (months ) Biowin4 (Primary Survey Model) : 3.1506 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6820 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4630 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): 6.91E-013 Pa (5.18E-015 mm Hg) Log Koa (Koawin est ): 19.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+006 Octanol/air (Koa) model: 2.01E+007 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 = 105.6956 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 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 : 3.525E+004 Log Koc: 4.547 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 = 2.709 (BCF = 511.2) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 8.05E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.475E+014 hours (6.147E+012 days) Half-Life from Model Lake : 1.609E+015 hours (6.706E+013 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0131 2.43 1000 Water 8.73 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 7.32 1.3e+004 0 Persistence Time: 2.66e+003 hr
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