Try beta.chemspider
7-(4-Fluorobenzyl)-3-methyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCCCC3)Cc4ccc(cc4)F
InChI=1S/C18H20FN5O2/c1-22-15-14(16(25)21-18(22)26)24(11-12-5-7-13(19)8-6-12)17(20-15)23-9-3-2-4-10-23/h5-8H,2-4,9-11H2,1H3,(H,21,25,26)
HMQPDKDCOAEVIJ-UHFFFAOYSA-N
CSID:856076, http://www.chemspider.com/Chemical-Structure.856076.html (accessed 19:22, May 5, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.06 (Adapted Stein & Brown method) Melting Pt (deg C): 280.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-015 (Modified Grain method) Subcooled liquid VP: 4.84E-012 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): 2.359 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.451E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -11.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4378 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7476 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3423 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3075 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): 6.45E-010 Pa (4.84E-012 mm Hg) Log Koa (Koawin est ): 15.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65E+003 Octanol/air (Koa) model: 2.12E+003 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 = 67.0744 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.914 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 : 1136 Log Koc: 3.055 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 = 2.343 (BCF = 220.1) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.392E+010 hours (1.83E+009 days) Half-Life from Model Lake : 4.792E+011 hours (1.996E+010 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0104 3.83 1000 Water 4.77 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 1.79 3.89e+004 0 Persistence Time: 6.63e+003 hr
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