Try beta.chemspider
- 4 of 4 defined stereocentres
2-[2-(4-Chlorophenyl)ethoxy]adenosine
c1cc(ccc1CCOc2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl
InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
WUCQGGOGHZRELS-LSCFUAHRSA-N
CSID:8085749, http://www.chemspider.com/Chemical-Structure.8085749.html (accessed 11:53, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.44 (Adapted Stein & Brown method) Melting Pt (deg C): 294.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-020 (Modified Grain method) Subcooled liquid VP: 2.24E-017 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): 18.45 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.709E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -21.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4460 Biowin2 (Non-Linear Model) : 0.0155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2637 (weeks-months) Biowin4 (Primary Survey Model) : 3.3526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1198 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0859 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): 2.99E-015 Pa (2.24E-017 mm Hg) Log Koa (Koawin est ): 24.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+009 Octanol/air (Koa) model: 3.47E+011 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 = 250.3118 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 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 : 15.04 Log Koc: 1.177 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 = 0.529 (BCF = 3.381) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 4.77E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.521E+020 hours (1.05E+019 days) Half-Life from Model Lake : 2.75E+021 hours (1.146E+020 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 3.49e-006 1.03 1000 Water 16.6 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.123 8.1e+003 0 Persistence Time: 1.63e+003 hr
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