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2-(3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CC(C)Cn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)CC(=O)NCCc4ccc(cc4)F
InChI=1S/C26H28FN5O3/c1-18(2)14-30-17-29-24-23(30)25(34)32(26(35)31(24)15-20-6-4-3-5-7-20)16-22(33)28-13-12-19-8-10-21(27)11-9-19/h3-11,17-18H,12-16H2,1-2H3,(H,28,33)
AQNLUDDLQWYYSZ-UHFFFAOYSA-N
CSID:4308890, http://www.chemspider.com/Chemical-Structure.4308890.html (accessed 01:48, Jul 4, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.35 (Adapted Stein & Brown method) Melting Pt (deg C): 331.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-018 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 0.07409 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.518E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -15.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1031 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6299 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4954 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8441 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): 7.17E-013 Pa (5.38E-015 mm Hg) Log Koa (Koawin est ): 20.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18E+006 Octanol/air (Koa) model: 7.23E+007 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 = 47.9180 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.679 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 : 3.34E+004 Log Koc: 4.524 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 = 3.023 (BCF = 1054) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 5.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.277E+014 hours (9.486E+012 days) Half-Life from Model Lake : 2.484E+015 hours (1.035E+014 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.0035 5.36 1000 Water 3.31 4.32e+003 1000 Soil 85.7 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 8.61e+003 hr
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