Try beta.chemspider
7-Allyl-8-(4-benzyl-1-piperazinyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCN(CC3)Cc4ccccc4)CC=C
InChI=1S/C20H24N6O2/c1-3-9-26-16-17(23(2)20(28)22-18(16)27)21-19(26)25-12-10-24(11-13-25)14-15-7-5-4-6-8-15/h3-8H,1,9-14H2,2H3,(H,22,27,28)
GLSUMCUUQNDMEL-UHFFFAOYSA-N
CSID:852061, http://www.chemspider.com/Chemical-Structure.852061.html (accessed 15:37, May 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.63 (Adapted Stein & Brown method) Melting Pt (deg C): 298.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-016 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 15.76 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.793 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 : 7.97E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.299E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -15.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2840 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8708 (months ) Biowin4 (Primary Survey Model) : 2.7277 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4567 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3341 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): 6.09E-011 Pa (4.57E-013 mm Hg) Log Koa (Koawin est ): 18.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+004 Octanol/air (Koa) model: 4.98E+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 = 187.0590 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1716 Log Koc: 3.235 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 = 1.472 (BCF = 29.65) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 7.97E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.433E+014 hours (5.97E+012 days) Half-Life from Model Lake : 1.563E+015 hours (6.513E+013 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000182 1.29 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.58e+003 hr
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