Try beta.chemspider
3-Methyl-8-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
CC(=C)CN1CCN(CC1)c2nc3c(n2Cc4cccc5c4cccc5)c(=O)[nH]c(=O)n3C
InChI=1S/C25H28N6O2/c1-17(2)15-29-11-13-30(14-12-29)24-26-22-21(23(32)27-25(33)28(22)3)31(24)16-19-9-6-8-18-7-4-5-10-20(18)19/h4-10H,1,11-16H2,2-3H3,(H,27,32,33)
FGPLXMGYPPHNRR-UHFFFAOYSA-N
CSID:4153589, http://www.chemspider.com/Chemical-Structure.4153589.html (accessed 03:08, Apr 27, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 762.97 (Adapted Stein & Brown method) Melting Pt (deg C): 335.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-018 (Modified Grain method) Subcooled liquid VP: 3.34E-015 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): 0.2123 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85741 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 : 1.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.755E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -16.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1254 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7072 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6304 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6367 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7492 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): 4.45E-013 Pa (3.34E-015 mm Hg) Log Koa (Koawin est ): 20.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E+006 Octanol/air (Koa) model: 1.71E+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 = 261.1227 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.492 Min 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 : 3.007E+004 Log Koc: 4.478 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 = 2.799 (BCF = 629.4) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012E+015 hours (4.216E+013 days) Half-Life from Model Lake : 1.104E+016 hours (4.599E+014 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.00126 0.943 1000 Water 3.83 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 6.41 3.89e+004 0 Persistence Time: 7.8e+003 hr
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