Try beta.chemspider
1,3-Dimethyl-8-[(4-phenyl-1-piperazinyl)methyl]-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CCCn1c(nc2c1c(=O)n(c(=O)n2C)C)CN3CCN(CC3)c4ccccc4
InChI=1S/C21H28N6O2/c1-4-10-27-17(22-19-18(27)20(28)24(3)21(29)23(19)2)15-25-11-13-26(14-12-25)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3
BKIJPSCBGNWDBO-UHFFFAOYSA-N
CSID:2257662, http://www.chemspider.com/Chemical-Structure.2257662.html (accessed 10:59, May 13, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.88 (Adapted Stein & Brown method) Melting Pt (deg C): 274.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-014 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 38.37 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.624E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -15.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2764 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8354 (months ) Biowin4 (Primary Survey Model) : 2.7046 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4727 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2467 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): 1.44E-009 Pa (1.08E-011 mm Hg) Log Koa (Koawin est ): 17.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+003 Octanol/air (Koa) model: 4.54E+004 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 = 304.5572 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.286 Min 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 : 2176 Log Koc: 3.338 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 = 1.035 (BCF = 10.83) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.961E+013 hours (2.067E+012 days) Half-Life from Model Lake : 5.412E+014 hours (2.255E+013 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 2.4e-005 0.843 1000 Water 18.3 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 2.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight