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7-Benzyl-8-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)CN3CCN(CC3)c4ccc(cc4)OC)Cc5ccccc5
InChI=1S/C26H30N6O3/c1-28-24-23(25(33)29(2)26(28)34)32(17-19-7-5-4-6-8-19)22(27-24)18-30-13-15-31(16-14-30)20-9-11-21(35-3)12-10-20/h4-12H,13-18H2,1-3H3
SLSZKYWQWDXKKW-UHFFFAOYSA-N
CSID:2739435, http://www.chemspider.com/Chemical-Structure.2739435.html (accessed 14:09, Apr 30, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.48 (Adapted Stein & Brown method) Melting Pt (deg C): 313.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-017 (Modified Grain method) Subcooled liquid VP: 6.03E-014 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): 2.54 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68968 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 : 6.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.457E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -17.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3711 Biowin2 (Non-Linear Model) : 0.0159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6047 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6691 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6314 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5097 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): 8.04E-012 Pa (6.03E-014 mm Hg) Log Koa (Koawin est ): 20.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+005 Octanol/air (Koa) model: 1.08E+008 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 = 288.9172 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.655 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 : 1.831E+004 Log Koc: 4.263 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 = 1.656 (BCF = 45.25) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 6.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.002E+016 hours (8.343E+014 days) Half-Life from Model Lake : 2.184E+017 hours (9.101E+015 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 4.76e-006 0.888 1000 Water 6.48 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.213 3.89e+004 0 Persistence Time: 6.66e+003 hr
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