Try beta.chemspider
1,3-Dimethyl-7-(1-naphthylmethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CCCNc1nc2c(n1Cc3cccc4c3cccc4)c(=O)n(c(=O)n2C)C
InChI=1S/C21H23N5O2/c1-4-12-22-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)13-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12-13H2,1-3H3,(H,22,23)
ALEOBIOAKHJQSV-UHFFFAOYSA-N
CSID:2094156, http://www.chemspider.com/Chemical-Structure.2094156.html (accessed 03:55, Apr 28, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.40 (Adapted Stein & Brown method) Melting Pt (deg C): 279.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-015 (Modified Grain method) Subcooled liquid VP: 5.68E-012 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): 1.066 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.132E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -13.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3341 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2301 (months ) Biowin4 (Primary Survey Model) : 3.1948 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4666 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3038 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): 7.57E-010 Pa (5.68E-012 mm Hg) Log Koa (Koawin est ): 18.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.96E+003 Octanol/air (Koa) model: 2.52E+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 = 104.7221 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.226 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 : 3781 Log Koc: 3.578 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 = 2.543 (BCF = 349.5) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 3.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.947E+012 hours (1.228E+011 days) Half-Life from Model Lake : 3.215E+013 hours (1.339E+012 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.000545 2.45 1000 Water 8.24 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 4.11 1.3e+004 0 Persistence Time: 2.96e+003 hr
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