Try beta.chemspider
3-Benzyl-7-butyl-3,7-dihydro-1H-purine-2,6-dione
CCCCn1cnc2c1c(=O)[nH]c(=O)n2Cc3ccccc3
InChI=1S/C16H18N4O2/c1-2-3-9-19-11-17-14-13(19)15(21)18-16(22)20(14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,18,21,22)
BVJSZBTUHSBXOM-UHFFFAOYSA-N
CSID:4145192, http://www.chemspider.com/Chemical-Structure.4145192.html (accessed 09:18, Jul 4, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.44 (Adapted Stein & Brown method) Melting Pt (deg C): 260.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-013 (Modified Grain method) Subcooled liquid VP: 6.37E-011 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): 26.85 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.486E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -9.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8420 Biowin2 (Non-Linear Model) : 0.9180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8602 (weeks ) Biowin4 (Primary Survey Model) : 3.6913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0332 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1550 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): 8.49E-009 Pa (6.37E-011 mm Hg) Log Koa (Koawin est ): 13.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 353 Octanol/air (Koa) model: 2.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7198 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.178 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 : 211.8 Log Koc: 2.326 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 = 1.707 (BCF = 50.96) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 3.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.283E+008 hours (1.368E+007 days) Half-Life from Model Lake : 3.582E+009 hours (1.492E+008 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.366 8.36 1000 Water 20.6 360 1000 Soil 78.6 720 1000 Sediment 0.441 3.24e+003 0 Persistence Time: 588 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight