Try beta.chemspider
8-(Trifluoromethyl)-3,7-dihydro-2H-purin-2-one
c1c2c([nH]c(=O)n1)nc([nH]2)C(F)(F)F
InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)
NPVULJBGDZGUKK-UHFFFAOYSA-N
CSID:313269, http://www.chemspider.com/Chemical-Structure.313269.html (accessed 07:04, Apr 25, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.66 (Adapted Stein & Brown method) Melting Pt (deg C): 164.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-007 (Modified Grain method) Subcooled liquid VP: 8.47E-006 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): 2291 log Kow used: -0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9339.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.634E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -7.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1300 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2351 (months ) Biowin4 (Primary Survey Model) : 3.2789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1473 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8692 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): 0.00113 Pa (8.47E-006 mm Hg) Log Koa (Koawin est ): 7.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00266 Octanol/air (Koa) model: 1.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0875 Mackay model : 0.175 Octanol/air (Koa) model: 0.00146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9400 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.383 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.6 Log Koc: 2.319 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 = 0.500 (BCF = 3.162) log Kow used: -0.06 (estimated) Volatilization from Water: Henry LC: 2.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.925E+006 hours (1.219E+005 days) Half-Life from Model Lake : 3.191E+007 hours (1.329E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00367 6.77 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.17e+003 hr
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