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9-[4-(2-Methyl-2-propanyl)phenyl]-8-oxo-2-[3-(trifluoromethyl)phenyl]-8,9-dihydro-7H-purine-6-carboxamide
CC(C)(C)c1ccc(cc1)n2c3c(c(nc(n3)c4cccc(c4)C(F)(F)F)C(=O)N)[nH]c2=O
InChI=1S/C23H20F3N5O2/c1-22(2,3)13-7-9-15(10-8-13)31-20-17(29-21(31)33)16(18(27)32)28-19(30-20)12-5-4-6-14(11-12)23(24,25)26/h4-11H,1-3H3,(H2,27,32)(H,29,33)
HQQWKCMULSTRMC-UHFFFAOYSA-N
CSID:20994484, http://www.chemspider.com/Chemical-Structure.20994484.html (accessed 23:56, Apr 24, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.42 (Adapted Stein & Brown method) Melting Pt (deg C): 281.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-015 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 0.01014 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.351E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -16.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0365 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4134 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3294 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0682 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): 5.25E-010 Pa (3.94E-012 mm Hg) Log Koa (Koawin est ): 22.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E+003 Octanol/air (Koa) model: 6.17E+009 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 = 17.6672 E-12 cm3/molecule-sec Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.265 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 : 8.421E+004 Log Koc: 4.925 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 = 3.928 (BCF = 8474) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 9.96E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254E+015 hours (5.227E+013 days) Half-Life from Model Lake : 1.369E+016 hours (5.702E+014 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 4.77e-007 14.5 1000 Water 1.19 4.32e+003 1000 Soil 60.5 8.64e+003 1000 Sediment 38.3 3.89e+004 0 Persistence Time: 1.3e+004 hr
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