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3-Methyl-8-[4-(4-methylbenzyl)-1-piperazinyl]-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CCCn1c2c(=O)[nH]c(=O)n(c2nc1N3CCN(CC3)Cc4ccc(cc4)C)C
InChI=1S/C21H28N6O2/c1-4-9-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-12-10-25(11-13-26)14-16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)
UYWJXQKCMSLZBD-UHFFFAOYSA-N
CSID:4072261, http://www.chemspider.com/Chemical-Structure.4072261.html (accessed 14:18, Jun 16, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.10 (Adapted Stein & Brown method) Melting Pt (deg C): 304.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-016 (Modified Grain method) Subcooled liquid VP: 2.12E-013 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): 3.273 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.077 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 : 1.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.550E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -15.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2029 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7385 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6312 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4399 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6617 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): 2.83E-011 Pa (2.12E-013 mm Hg) Log Koa (Koawin est ): 18.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+005 Octanol/air (Koa) model: 1.61E+006 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 = 163.7824 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 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 : 2779 Log Koc: 3.444 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 = 1.998 (BCF = 99.65) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.88E+013 hours (4.117E+012 days) Half-Life from Model Lake : 1.078E+015 hours (4.491E+013 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.000204 1.57 1000 Water 4.84 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.527 3.89e+004 0 Persistence Time: 7.51e+003 hr
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