2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-ethyl-N-(3-fluorobenzyl)acetamide
CCN(Cc1cccc(c1)F)C(=O)Cn2cnc3c2c(=O)n(c(=O)n3C)C
InChI=1S/C18H20FN5O3/c1-4-23(9-12-6-5-7-13(19)8-12)14(25)10-24-11-20-16-15(24)17(26)22(3)18(27)21(16)2/h5-8,11H,4,9-10H2,1-3H3
AJGJGXLUEFBFIU-UHFFFAOYSA-N
CSID:11024888, http://www.chemspider.com/Chemical-Structure.11024888.html (accessed 01:32, Mar 29, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.47 (Adapted Stein & Brown method) Melting Pt (deg C): 266.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-014 (Modified Grain method) Subcooled liquid VP: 3.09E-011 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): 115.6 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.975E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -15.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0301 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9129 (months ) Biowin4 (Primary Survey Model) : 3.5279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1692 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4030 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): 4.12E-009 Pa (3.09E-011 mm Hg) Log Koa (Koawin est ): 17.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 728 Octanol/air (Koa) model: 1.33E+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 = 48.8781 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.626 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 : 187.2 Log Koc: 2.272 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 = 0.731 (BCF = 5.38) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 3.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.449E+014 hours (1.437E+013 days) Half-Life from Model Lake : 3.763E+015 hours (1.568E+014 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 1.35e-006 5.25 1000 Water 26.3 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.76e+003 hr
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