- 4 of 8 defined stereocentres
N-[3-(4-Chlorophenyl)bicyclo[2.2.2]oct-2-yl]adenosine
c1cc(ccc1C2C3CCC(C2Nc4c5c(ncn4)n(cn5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)CC3)Cl
InChI=1S/C24H28ClN5O4/c25-15-7-5-13(6-8-15)17-12-1-3-14(4-2-12)18(17)29-22-19-23(27-10-26-22)30(11-28-19)24-21(33)20(32)16(9-31)34-24/h5-8,10-12,14,16-18,20-21,24,31-33H,1-4,9H2,(H,26,27,29)/t12?,14?,16-,17?,18?,20-,21-,24-/m1/s1
QCIKUTXSFDIBHH-BCHNQVDYSA-N
CSID:151310, http://www.chemspider.com/Chemical-Structure.151310.html (accessed 17:24, Apr 19, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.47 (Adapted Stein & Brown method) Melting Pt (deg C): 311.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-022 (Modified Grain method) Subcooled liquid VP: 1.24E-018 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): 0.2792 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.741E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -21.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2835 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1801 (months ) Biowin4 (Primary Survey Model) : 3.1830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1453 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5348 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): 1.65E-016 Pa (1.24E-018 mm Hg) Log Koa (Koawin est ): 25.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+010 Octanol/air (Koa) model: 3.67E+012 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 = 283.1176 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.201 Min 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 : 232.4 Log Koc: 2.366 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 = 1.805 (BCF = 63.78) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 2.06E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.265E+019 hours (2.611E+018 days) Half-Life from Model Lake : 6.835E+020 hours (2.848E+019 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.000165 0.907 1000 Water 8.39 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.21 1.3e+004 0 Persistence Time: 2.94e+003 hr
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